1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxybutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 727644
• 分子式: C19H18F2N2O4
• 平均质量: 376.3540264
• 单一同位素质量: 376.12346351
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CCCCO)Cc1c(F)cccc1F
• Canonical SMILES: OCCCCn1c2cc(ccc2n(c1=O)Cc1c(F)cccc1F)C(=O)O
• InChI: InChI=1S/C19H18F2N2O4/c20-14-4-3-5-15(21)13(14)11-23-16-7-6-12(18(25)26)10-17(16)22(19(23)27)8-1-2-9-24/h3-7,10,24H,1-2,8-9,11H2,(H,25,26)
• InChIKey: JMGLJHIQBZMMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxybutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxybutyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(2,6-difluorobenzyl)-3-(4-hydroxybutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9718769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2535881
• LogD (pH = 7.4): -0.38488945
• Log P: 2.7900884
• 摩尔折射率: 94.3305 cm^3
• 极化性: 34.99658 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7