N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 583005
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)N(Cc2nc(on2)C(C)C)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H20N4O3/c1-5-6-11-10(7-15-20-11)14(19)18(4)8-12-16-13(9(2)3)21-17-12/h7,9H,5-6,8H2,1-4H3
• InChIKey: YQBVBCNPUMVLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-propyl-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.165521
• LogD (pH = 7.4): 2.1655214
• Log P: 2.1655214
• 摩尔折射率: 79.028 cm^3
• 极化性: 28.535652 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.67
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6