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

• ChemBase编号: 760636
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O2/c21-15-7-5-14(6-8-15)9-10-25-12-16(11-20(25)28)22-19(27)13-26-23-17-3-1-2-4-18(17)24-26/h1-8,16H,9-13H2,(H,22,27)
• InChIKey: GUZASHWIFHRETI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.621095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7807834
• LogD (pH = 7.4): 1.7807837
• Log P: 1.7807839
• 摩尔折射率: 112.0845 cm^3
• 极化性: 39.44924 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6