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

• ChemBase编号: 426292
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C(NC(=O)c1sccc1)(C)C)CC
• Canonical SMILES: CCN(C(=O)C(NC(=O)c1cccs1)(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-6-22(11-14-19-15(25-21-14)10-12(2)3)17(24)18(4,5)20-16(23)13-8-7-9-26-13/h7-9,12H,6,10-11H2,1-5H3,(H,20,23)
• InChIKey: DYIPJEIVKGBUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8460224
• LogD (pH = 7.4): 2.8460224
• Log P: 2.8460224
• 摩尔折射率: 101.5356 cm^3
• 极化性: 38.001198 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: 2.43
• LOG S: -4.04
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8