N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 839995
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1onc(n1)C1CCCCC1)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)8-13-9-14(23-20-13)17(22)18-10-15-19-16(21-24-15)12-6-4-3-5-7-12/h9,11-12H,3-8,10H2,1-2H3,(H,18,22)
• InChIKey: AJLMHRLOKGNCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.074543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.103738
• LogD (pH = 7.4): 3.1036558
• Log P: 3.10374
• 摩尔折射率: 90.1029 cm^3
• 极化性: 33.306255 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6