2-(4-methoxyphenyl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 406194
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-23-18-7-4-3-6-17(18)22-21(23)19-8-5-13-24(19)20(25)14-15-9-11-16(26-2)12-10-15/h3-4,6-7,9-12,19H,5,8,13-14H2,1-2H3
• InChIKey: ZMNAOFXRWPFXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-{1-[(4-methoxyphenyl)acetyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9391954
• LogD (pH = 7.4): 3.017949
• Log P: 3.01906
• Molar Refractivity: 100.4775 cm^3
• Polarizability: 40.055588 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -4.47
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4