N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(prop-2-en-1-ylsulfanyl)propanamide

• ChemBase编号: 823571
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C(SCC=C)C)CC
• Canonical SMILES: C=CCSC(C(=O)N(Cc1noc(n1)CC(C)C)CC)C
• InChI: InChI=1S/C15H25N3O2S/c1-6-8-21-12(5)15(19)18(7-2)10-13-16-14(20-17-13)9-11(3)4/h6,11-12H,1,7-10H2,2-5H3
• InChIKey: AXQBTQBYOMHUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(prop-2-en-1-ylsulfanyl)propanamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(prop-2-en-1-ylsulfanyl)propanamide
• 别名: 2-(allylthio)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.136343
• LogD (pH = 7.4): 3.136343
• Log P: 3.136343
• 摩尔折射率: 88.1505 cm^3
• 极化性: 33.341183 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.59
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 9