1-cyclohexyl-2-oxo-3-[2-(pyrrolidin-1-yl)propyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 540108
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)CC(N1CCCC1)C
• Canonical SMILES: CC(N1CCCC1)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-15(22-11-5-6-12-22)14-23-19-13-16(20(25)26)9-10-18(19)24(21(23)27)17-7-3-2-4-8-17/h9-10,13,15,17H,2-8,11-12,14H2,1H3,(H,25,26)
• InChIKey: OJEMDZZWWZZCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-2-oxo-3-[2-(pyrrolidin-1-yl)propyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-cyclohexyl-2-oxo-3-[2-(pyrrolidin-1-yl)propyl]-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-cyclohexyl-2-oxo-3-(2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.79169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80460507
• LogD (pH = 7.4): 0.773333
• Log P: 0.8082644
• 摩尔折射率: 104.4759 cm^3
• 极化性: 40.0983 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.84
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 5