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

• ChemBase编号: 636360
• 分子式: C19H18FN3O4
• 平均质量: 371.3623232
• 单一同位素质量: 371.12813429
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)Cc1ccc(F)cc1)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1c(=O)n(c2c1ccc(c2)C(=O)O)CC(=O)N(C)C
• InChI: InChI=1S/C19H18FN3O4/c1-21(2)17(24)11-23-16-9-13(18(25)26)5-8-15(16)22(19(23)27)10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3,(H,25,26)
• InChIKey: WDWXKJXERNARSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9702418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34048662
• LogD (pH = 7.4): -1.2973301
• Log P: 1.878559
• 摩尔折射率: 96.012 cm^3
• 极化性: 35.854176 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 3.02
• LOG S: -4.49
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 5