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

• ChemBase编号: 824028
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(Cl)cccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCc1ccccc1Cl
• InChI: InChI=1S/C20H20ClFN2O2/c21-18-7-2-1-5-15(18)8-9-19(25)23-17-11-20(26)24(13-17)12-14-4-3-6-16(22)10-14/h1-7,10,17H,8-9,11-13H2,(H,23,25)
• InChIKey: YRKPPMDMCNPIDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1871636
• LogD (pH = 7.4): 3.1871636
• Log P: 3.1871636
• 摩尔折射率: 98.4201 cm^3
• 极化性: 37.8945 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.2
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6