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

• ChemBase编号: 784152
• 分子式: C19H18ClFN2O2
• 平均质量: 360.8098232
• 单一同位素质量: 360.10408373
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cc(Cl)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18ClFN2O2/c20-15-3-1-2-14(8-15)9-18(24)22-17-10-19(25)23(12-17)11-13-4-6-16(21)7-5-13/h1-8,17H,9-12H2,(H,22,24)
• InChIKey: RQTSVZVZMXGZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.742595
• LogD (pH = 7.4): 2.742595
• Log P: 2.742595
• 摩尔折射率: 93.8191 cm^3
• 极化性: 36.057972 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: 3.79
• LOG S: -4.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5