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

• ChemBase编号: 561967
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ncccc2)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H15N5O3/c1-3-11-13(17-9-22-11)15(21)20(2)8-12-18-14(19-23-12)10-6-4-5-7-16-10/h4-7,9H,3,8H2,1-2H3
• InChIKey: MVWRTPKTPXAUKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4505199
• LogD (pH = 7.4): 1.45052
• Log P: 1.45052
• 摩尔折射率: 92.3788 cm^3
• 极化性: 30.614485 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.83
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5