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

• ChemBase编号: 680235
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H15N5O3/c1-24(12-17-21-18(23-27-17)14-8-5-9-20-11-14)19(25)15-10-16(26-22-15)13-6-3-2-4-7-13/h2-11H,12H2,1H3
• InChIKey: MFLOGOMYEOCQNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4334083
• LogD (pH = 7.4): 2.4391108
• Log P: 2.4391842
• 摩尔折射率: 108.8234 cm^3
• 极化性: 37.883026 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: 1.33
• LOG S: -2.97
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5