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

• ChemBase编号: 623568
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)CCN1CCCCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(CCN1CCCCCC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c26-21(27)17-10-11-19-20(16-17)24(15-14-23-12-6-1-2-7-13-23)22(28)25(19)18-8-4-3-5-9-18/h10-11,16,18H,1-9,12-15H2,(H,26,27)
• InChIKey: YDGKYXIQRBSFNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7947712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2752812
• LogD (pH = 7.4): 1.2514306
• Log P: 1.279196
• 摩尔折射率: 109.2591 cm^3
• 极化性: 41.93711 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: 3.07
• LOG S: -4.64
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 5