1-[(2,6-difluorophenyl)methyl]-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 500239
• 分子式: C16H12F2N2O3
• 平均质量: 318.2748864
• 单一同位素质量: 318.08159869
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)C)Cc1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1c(=O)n(c2c1ccc(c2)C(=O)O)C)F
• InChI: InChI=1S/C16H12F2N2O3/c1-19-14-7-9(15(21)22)5-6-13(14)20(16(19)23)8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3,(H,21,22)
• InChIKey: JXVLYLCDUNCTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-3-methyl-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(2,6-difluorobenzyl)-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9726036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3670663
• LogD (pH = 7.4): -0.2717044
• Log P: 2.902868
• 摩尔折射率: 78.5282 cm^3
• 极化性: 28.853413 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.43
• 极化表面积: 64.23 Å^2
• 可自由旋转的化学键: 3