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

• ChemBase编号: 749035
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Cn1c2cc(ccc2n(c1=O)C1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C18H23N3O4/c1-19(2)16(22)11-20-15-10-12(17(23)24)8-9-14(15)21(18(20)25)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,23,24)
• InChIKey: SVSYIRXPQQHQQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.971954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2742282
• LogD (pH = 7.4): -1.3642805
• Log P: 1.8106544
• 摩尔折射率: 92.1972 cm^3
• 极化性: 35.035378 Å^3
• 极化表面积: 81.16 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: 3.21
• LOG S: -4.46
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 4