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

• ChemBase编号: 377869
• 分子式: C18H16F2N2O4
• 平均质量: 362.3274464
• 单一同位素质量: 362.10781344
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H16F2N2O4/c1-26-8-7-21-14-6-5-11(17(23)24)9-15(14)22(18(21)25)10-12-3-2-4-13(19)16(12)20/h2-6,9H,7-8,10H2,1H3,(H,23,24)
• InChIKey: NCWYKMDDOMWUCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9737165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3211607
• LogD (pH = 7.4): -0.3180584
• Log P: 2.8558924
• 摩尔折射率: 89.5717 cm^3
• 极化性: 33.242794 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: 3.42
• LOG S: -4.76
• 极化表面积: 73.46 Å^2
• 可自由旋转的化学键: 6