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

• ChemBase编号: 584816
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(=O)n(c2c(n1CCN1CCCC1)cc(C(=O)O)cc2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(=O)n(c2c1ccc(c2)C(=O)O)CCN1CCCC1
• InChI: InChI=1S/C21H22FN3O3/c22-17-6-3-15(4-7-17)14-25-18-8-5-16(20(26)27)13-19(18)24(21(25)28)12-11-23-9-1-2-10-23/h3-8,13H,1-2,9-12,14H2,(H,26,27)
• InChIKey: ONRAZBTXMWOXIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7937126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46289998
• LogD (pH = 7.4): 0.40449035
• Log P: 0.4657174
• 摩尔折射率: 103.8719 cm^3
• 极化性: 39.053806 Å^3
• 极化表面积: 64.09 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: 1.81
• LOG S: -3.54
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 6