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7-Methoxy-6-(3-Morpholinopropoxy)-3,4-Dihydroquinazolin-4-One
CAS: 199327-61-2 | C16H21N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
199327-61-2
Molecular Formula:
C16H21N3O4
Molecular Mass:
319.36 g/mol
Names and Synonyms:
7-Methoxy-6-(3-Morpholinopropoxy)-3,4-Dihydroquinazolin-4-One
4(3H)-Quinazolinone, 7-methoxy-6-[3-(4-morpholinyl)propoxy]-
4(1H)-Quinazolinone, 7-methoxy-6-[3-(4-morpholinyl)propoxy]-
7-Methoxy-6-[3-(4-morpholinyl)propoxy]-4(3H)-quinazolinone
7-Methoxy-6-(3-morpholinopropoxy)-3,4-dihydroquinazolin-4-one
7-Methoxy-6-(3-(morpholin-4-yl)propoxy)-3H-quinazolin-4-one
7-Methoxy-6-[3-(4-morpholinyl)propoxy]quinazolin-4(3H)-one
7-Methoxy-6-(3-morpholinopropoxy)quinazolin-4-one
Identifiers:
SMILES:
COc1cc2ncnc(O)c2cc1OCCCN1CCOCC1
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)
Key Properties
Melting Point
233-236 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.36 g/mol | CAS Common Chemistry |
| 319.36100000000016 g/mol | RDKit | |
| 319.153206152 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 |
| LogP | 1.4450999999999998 | RDKit |
| Molar Refractivity | 85.12580000000004 | RDKit |
