3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 558220
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H24N4O4/c1-28-9-8-22-17-7-6-14(19(25)26)10-18(17)23(20(22)27)12-16-11-21-13-24(16)15-4-2-3-5-15/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H,25,26)
• InChIKey: DHBNFELQIPUDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-[(3-cyclopentylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9718316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0979061
• LogD (pH = 7.4): 0.107056335
• Log P: 1.1481296
• 摩尔折射率: 103.2811 cm^3
• 极化性: 39.002857 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.16
• 极化表面积: 91.28 Å^2
• 可自由旋转的化学键: 7