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Molecule
7-Methoxy-6-(3-Morpholinopropoxy)-3,4-Dihydroquinazolin-4-One
CAS: 199327-61-2 · C16H21N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 199327-61-2
- Molecular Formula
- C16H21N3O4
- Molecular Mass
- 319.36 g/mol
Identifiers
CAS Registry Number
199327-61-2
SMILES
COc1cc2ncnc(O)c2cc1OCCCN1CCOCC1
InChI Key
WFUBWLXSYCFZEH-UHFFFAOYSA-N
InChI
InChI=1S/C16H21N3O4/c1-21-14-10-13-12(16(20)18-11-17-13)9-15(14)23-6-2-3-19-4-7-22-8-5-19/h9-11H,2-8H2,1H3,(H,17,18,20)
Names and Synonyms
- 7-Methoxy-6-(3-Morpholinopropoxy)-3,4-Dihydroquinazolin-4-One Systematic Name
- 4(3H)-Quinazolinone, 7-methoxy-6-[3-(4-morpholinyl)propoxy]- Synonym
- 4(1H)-Quinazolinone, 7-methoxy-6-[3-(4-morpholinyl)propoxy]- Synonym
- 7-Methoxy-6-[3-(4-morpholinyl)propoxy]-4(3H)-quinazolinone Synonym
- 7-Methoxy-6-(3-morpholinopropoxy)-3,4-dihydroquinazolin-4-one Synonym
- 7-Methoxy-6-(3-(morpholin-4-yl)propoxy)-3H-quinazolin-4-one Synonym
- 7-Methoxy-6-[3-(4-morpholinyl)propoxy]quinazolin-4(3H)-one Synonym
- 7-Methoxy-6-(3-morpholinopropoxy)quinazolin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.36 g/mol | CAS Common Chemistry |
| 319.36100000000016 g/mol | RDKit | |
| 319.361 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC2=CC(OC)=C(OCCCN3CCOCC3)C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3O4/c1-21-14-10-13-12(16(20)18-11-17-13)9-15(14)23-6-2-3-19-4-7-22-8-5-19/h9-11H,2-8H2,1H3,(H,17,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=WFUBWLXSYCFZEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-236 °C | CAS Common Chemistry |
| Name | 7-Methoxy-6-(3-morpholinopropoxy)-3,4-dihydroquinazolin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.94000000000001 Ų | RDKit |
| 76.94 Ų | RDKit | |
| 75.65 Ų | chempirical lib | |
| LogP | 1.4450999999999998 | RDKit |
| 1.4451 | RDKit | |
| Molar Refractivity | 85.12580000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 319.153206152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 319.36 g/mol. Edit any field — others recompute live.
