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

• ChemBase编号: 346393
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1c(OC)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-26-17-8-4-5-9-18(17)27-13-19(24)22-15-10-20(25)23(12-15)11-14-6-2-3-7-16(14)21/h2-9,15H,10-13H2,1H3,(H,22,24)
• InChIKey: JCBCJSSBXRGPGW-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-methoxyphenoxy)acetamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(2-methoxyphenoxy)acetamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.964429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1247854
• LogD (pH = 7.4): 2.1247845
• Log P: 2.1247854
• 摩尔折射率: 101.3061 cm^3
• 极化性: 39.59891 Å^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.08