2-(1H-1,3-benzodiazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 758391
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1(cnc2c1cccc2)CC(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c22-16-7-5-15(6-8-16)9-10-25-12-17(11-21(25)28)24-20(27)13-26-14-23-18-3-1-2-4-19(18)26/h1-8,14,17H,9-13H2,(H,24,27)
• InChIKey: WZSSPPFCWCBYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.900254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5019717
• LogD (pH = 7.4): 1.7719665
• Log P: 1.7773808
• 摩尔折射率: 102.3535 cm^3
• 极化性: 40.31082 Å^3
• 极化表面积: 67.23 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: 3.58
• LOG S: -4.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6