1-(2-methoxyethyl)-3-{[(3-methylphenyl)carbamoyl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 773638
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)CC(=O)Nc1cc(ccc1)C
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C20H21N3O5/c1-13-4-3-5-15(10-13)21-18(24)12-23-17-11-14(19(25)26)6-7-16(17)22(20(23)27)8-9-28-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: UHRZDXROGYTZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-{[(3-methylphenyl)carbamoyl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(2-methoxyethyl)-3-{[(3-methylphenyl)carbamoyl]methyl}-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(2-methoxyethyl)-3-{2-[(3-methylphenyl)amino]-2-oxoethyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9728093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73611736
• LogD (pH = 7.4): -0.90279865
• Log P: 2.271722
• 摩尔折射率: 103.9294 cm^3
• 极化性: 38.596706 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.76
• 极化表面积: 102.56 Å^2
• 可自由旋转的化学键: 7