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

• ChemBase编号: 463186
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(onc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1cnoc1c1ccccc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H22N4O3/c1-4-23(12-16-21-17(25-22-16)10-13(2)3)19(24)15-11-20-26-18(15)14-8-6-5-7-9-14/h5-9,11,13H,4,10,12H2,1-3H3
• InChIKey: RBTZXPRKCSBYLS-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}-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1694224
• LogD (pH = 7.4): 3.1694226
• Log P: 3.1694226
• 摩尔折射率: 99.0907 cm^3
• 极化性: 37.6275 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.1
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7