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

• ChemBase编号: 783642
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1c(C)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1Cl)COc1ccccc1C
• InChI: InChI=1S/C20H21ClN2O3/c1-14-6-2-5-9-18(14)26-13-19(24)22-16-10-20(25)23(12-16)11-15-7-3-4-8-17(15)21/h2-9,16H,10-13H2,1H3,(H,22,24)
• InChIKey: RCPNPLGIIIBFNQ-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-methylphenoxy)acetamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(2-methylphenoxy)acetamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxopyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.149831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7958782
• LogD (pH = 7.4): 2.7958775
• Log P: 2.7958782
• 摩尔折射率: 99.8841 cm^3
• 极化性: 38.82297 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6