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

• ChemBase编号: 827117
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)Cc1ncccc1C
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1ncccc1C)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C21H23N3O3/c1-14-6-5-11-22-17(14)13-23-19-12-15(20(25)26)9-10-18(19)24(21(23)27)16-7-3-2-4-8-16/h5-6,9-12,16H,2-4,7-8,13H2,1H3,(H,25,26)
• InChIKey: GGAGZEHZKZPBQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8901486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2433193
• LogD (pH = 7.4): 0.64216053
• Log P: 2.8392658
• 摩尔折射率: 101.4717 cm^3
• 极化性: 38.7113 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.06
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 4