3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 793458
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: n1c(noc1CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2onc(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C24H26N4O3S/c1-32-19-9-7-17(8-10-19)15-24(14-12-21(30)27-24)13-11-20(29)25-16-22-26-23(28-31-22)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,25,29)(H,27,30)
• InChIKey: LXMFKLKHPXXFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.858673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4624097
• LogD (pH = 7.4): 3.4624085
• Log P: 3.46241
• 摩尔折射率: 136.1689 cm^3
• 极化性: 48.454277 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8