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

• ChemBase编号: 338702
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C17H19N5O3/c1-11(2)8-13-9-14(24-20-13)17(23)22(3)10-15-19-16(21-25-15)12-4-6-18-7-5-12/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: BVCIPXJDIHPIAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.9729775
• Log P: 1.9729844
• 摩尔折射率: 102.4272 cm^3
• 极化性: 34.265526 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9724348

Provided by Chembridge

• Log P: 0.91
• LOG S: -2.47
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0