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

• ChemBase编号: 452478
• 分子式: C18H16F2N2O4
• 平均质量: 362.3274464
• 单一同位素质量: 362.10781344
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CCCO)Cc1c(F)cccc1F
• Canonical SMILES: OCCCn1c(=O)n(c2c1cc(cc2)C(=O)O)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H16F2N2O4/c19-13-3-1-4-14(20)12(13)10-22-15-6-5-11(17(24)25)9-16(15)21(18(22)26)7-2-8-23/h1,3-6,9,23H,2,7-8,10H2,(H,24,25)
• InChIKey: CXVCBAWGYMMQBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9718614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73621035
• LogD (pH = 7.4): -0.90226084
• Log P: 2.2727258
• 摩尔折射率: 89.6859 cm^3
• 极化性: 33.177536 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 3.08
• LOG S: -4.47
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6