N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 364189
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCCc2ccc(c(c2)OC)OC)CCC(=O)N1
• InChI: InChI=1S/C25H32N2O4S/c1-30-21-9-6-18(16-22(21)31-2)12-15-26-23(28)10-13-25(14-11-24(29)27-25)17-19-4-7-20(32-3)8-5-19/h4-9,16H,10-15,17H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: OQFGOUGBOBARNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.136555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1634603
• LogD (pH = 7.4): 3.1634603
• Log P: 3.1634605
• 摩尔折射率: 128.4961 cm^3
• 极化性: 49.94459 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.75
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8