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

• ChemBase编号: 406139
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCc1ccccc1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-21(2)18(24)13-23-17-12-15(19(25)26)8-9-16(17)22(20(23)27)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,25,26)
• InChIKey: KEWNYGUIBGDRQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9752765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4912857
• LogD (pH = 7.4): -1.1485605
• Log P: 2.0245183
• 摩尔折射率: 100.5506 cm^3
• 极化性: 37.959938 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.67
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 6