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

• ChemBase编号: 639840
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(C)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(Cc1ccccc1C)NC1CN(C(=O)C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O2/c1-14-6-2-3-7-15(14)10-19(24)22-17-11-20(25)23(13-17)12-16-8-4-5-9-18(16)21/h2-9,17H,10-13H2,1H3,(H,22,24)
• InChIKey: ATXULLPNKAIVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.85604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1133144
• LogD (pH = 7.4): 3.1133144
• Log P: 3.1133144
• 摩尔折射率: 98.6439 cm^3
• 极化性: 38.12884 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: 4.1
• LOG S: -4.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5