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

• ChemBase编号: 406194
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(4-methoxyphenyl)acetyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9391954
• LogD (pH = 7.4): 3.017949
• Log P: 3.01906
• 摩尔折射率: 100.4775 cm^3
• 极化性: 40.055588 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.19
• LOG S: -4.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4