N-methyl-N'-[2-(methylsulfanyl)phenyl]-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}butanediamide

• ChemBase编号: 684141
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c(noc1CN(C(=O)CCC(=O)Nc1c(SC)cccc1)C)C(C)C
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12(2)18-20-16(25-21-18)11-22(3)17(24)10-9-15(23)19-13-7-5-6-8-14(13)26-4/h5-8,12H,9-11H2,1-4H3,(H,19,23)
• InChIKey: RBEDTHPMNWFBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-[2-(methylsulfanyl)phenyl]-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}butanediamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.134188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8456903
• LogD (pH = 7.4): 2.8456895
• Log P: 2.8456903
• 摩尔折射率: 104.5703 cm^3
• 极化性: 38.853203 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.23
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8