2-(2-chloro-6-fluorophenyl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 487908
• 分子式: C19H17ClF2N2O2
• 平均质量: 378.8002864
• 单一同位素质量: 378.09466191
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(F)cccc1Cl)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H17ClF2N2O2/c20-16-2-1-3-17(22)15(16)9-18(25)23-14-8-19(26)24(11-14)10-12-4-6-13(21)7-5-12/h1-7,14H,8-11H2,(H,23,25)
• InChIKey: PMQJPJZGRBPULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.737313
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8852968
• LogD (pH = 7.4): 2.8852952
• Log P: 2.8852968
• 摩尔折射率: 94.0355 cm^3
• 极化性: 35.8081 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.32
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5