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Molecule
Coluracetam
CAS: 135463-81-9 · C19H23N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 135463-81-9
- Molecular Formula
- C19H23N3O3
- Molecular Mass
- 341.41 g/mol
Identifiers
CAS Registry Number
135463-81-9
SMILES
Cc1oc2nc3c(c(N=C(O)CN4CCCC4=O)c2c1C)CCCC3
InChI Key
PSPGQHXMUKWNDI-UHFFFAOYSA-N
InChI
InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)
Names and Synonyms
- Coluracetam Synonym
- 1-Pyrrolidineacetamide, 2-oxo-N-(5,6,7,8-tetrahydro-2,3-dimethylfuro[2,3-b]quinolin-4-yl)- Synonym
- Furo[2,3-b]quinoline, 1-pyrrolidineacetamide deriv. Synonym
- 2-Oxo-N-(5,6,7,8-tetrahydro-2,3-dimethylfuro[2,3-b]quinolin-4-yl)-1-pyrrolidineacetamide Synonym
- MKC 231 Synonym
- Coluracetam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.41 g/mol | CAS Common Chemistry |
| 341.4110000000002 g/mol | RDKit | |
| 341.411 g/mol | RDKit | |
| 342.419 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=C2C(=NC3=C1CCCC3)OC(=C2C)C)CN4C(=O)CCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=PSPGQHXMUKWNDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Coluracetam | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.93 Ų | RDKit |
| 74.26 Ų | chempirical lib | |
| LogP | 3.5338400000000023 | RDKit |
| 3.5338 | RDKit | |
| Molar Refractivity | 95.66280000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| Exact Mass | 341.173941596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
External Resources
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MW = 341.41 g/mol. Edit any field — others recompute live.
