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Molecule
Buflomedil
CAS: 55837-25-7 · C17H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55837-25-7
- Molecular Formula
- C17H25NO4
- Molecular Mass
- 307.39 g/mol
Identifiers
CAS Registry Number
55837-25-7
SMILES
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChI Key
OWYLAEYXIQKAOL-UHFFFAOYSA-N
InChI
InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3
Names and Synonyms
- Buflomedil Synonym
- 1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)- Synonym
- 4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone Synonym
- Buflomedil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.39 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Buflomedil | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(OC)=CC(OC)=CC1OC)CCCN2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWYLAEYXIQKAOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Buflomedil | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.0 Ų | RDKit |
| 47.77 Ų | chempirical lib | |
| LogP | 2.7711000000000015 | RDKit |
| 2.7711 | RDKit | |
| Molar Refractivity | 85.33650000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 307.17835828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
External Resources
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MW = 307.39 g/mol. Edit any field — others recompute live.
