N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 639960
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1(C(=O)CC(C1)NC(=O)CSC)CCc1ccc(cc1)OC
• Canonical SMILES: CSCC(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C16H22N2O3S/c1-21-14-5-3-12(4-6-14)7-8-18-10-13(9-16(18)20)17-15(19)11-22-2/h3-6,13H,7-11H2,1-2H3,(H,17,19)
• InChIKey: PIZYVXOTMNZQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)acetamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.1654005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9060731
• LogD (pH = 7.4): 0.9060731
• Log P: 0.9060731
• 摩尔折射率: 87.7744 cm^3
• 极化性: 34.18174 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5