2-[4-(hydroxymethyl)phenyl]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 562550
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)Cc2ccc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C21H23N3O2/c1-14-4-9-17-18(11-14)23-21(22-17)19-3-2-10-24(19)20(26)12-15-5-7-16(13-25)8-6-15/h4-9,11,19,25H,2-3,10,12-13H2,1H3,(H,22,23)
• InChIKey: XQAIDXDYAJLIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: (4-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 11.603556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5368257
• LogD (pH = 7.4): 2.6965892
• Log P: 2.6991267
• 摩尔折射率: 100.9747 cm^3
• 极化性: 39.993546 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.52
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4