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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
Names and Synonyms:
Buflomedil
1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-
4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone
Buflomedil
Identifiers:
SMILES:
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
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
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 |
|---|
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 | 307.39 g/mol | CAS Common Chemistry |
| 307.17835828 g/mol | RDKit | |
| 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 |
| LogP | 2.7711000000000015 | RDKit |
| Molar Refractivity | 85.33650000000006 | RDKit |
