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

• ChemBase编号: 467241
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-14-17-5-3-4-15(11-17)10-16-8-9-24(13-16)21(26)12-20-22-18-6-1-2-7-19(18)23-20/h1-7,11,16,25H,8-10,12-14H2,(H,22,23)
• InChIKey: WDWFBFLUAZXUHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.62502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3308644
• LogD (pH = 7.4): 2.494391
• Log P: 2.4969997
• 摩尔折射率: 100.8934 cm^3
• 极化性: 40.07615 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.8
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5