1-[(4-fluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 438010
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: c1(=O)n(c2c(n1Cc1ccc(F)cc1)ccc(c2)C(=O)O)CC(O)(C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1c(=O)n(c2c1ccc(c2)C(=O)O)CC(O)(C)C
• InChI: InChI=1S/C19H19FN2O4/c1-19(2,26)11-22-16-9-13(17(23)24)5-8-15(16)21(18(22)25)10-12-3-6-14(20)7-4-12/h3-9,26H,10-11H2,1-2H3,(H,23,24)
• InChIKey: XRKZQJCYEATCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-3-(2-hydroxy-2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.971603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.230452
• LogD (pH = 7.4): -0.40791494
• Log P: 2.7672157
• 摩尔折射率: 93.6611 cm^3
• 极化性: 35.23514 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.75
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5