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

• ChemBase编号: 563230
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1c(C)cccc1
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1ccccc1C
• InChI: InChI=1S/C19H20N2O4/c1-13-5-3-4-6-15(13)12-21-17-11-14(18(22)23)7-8-16(17)20(19(21)24)9-10-25-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: VAMJVHYDTRRJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.973735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.549196
• LogD (pH = 7.4): -0.090030566
• Log P: 3.08391
• 摩尔折射率: 94.1801 cm^3
• 极化性: 35.512917 Å^3
• 极化表面积: 70.08 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: 3.65
• LOG S: -4.8
• 极化表面积: 73.46 Å^2
• 可自由旋转的化学键: 6