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

• ChemBase编号: 368558
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1noc(c1)c1ccccc1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H15N5O3/c1-12(19-22-17(24-27-19)14-8-5-9-20-11-14)21-18(25)15-10-16(26-23-15)13-6-3-2-4-7-13/h2-12H,1H3,(H,21,25)
• InChIKey: ZESHOMFZQMIFOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.431274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7223191
• LogD (pH = 7.4): 2.7280161
• Log P: 2.7280931
• 摩尔折射率: 108.4206 cm^3
• 极化性: 37.88291 Å^3
• 极化表面积: 106.94 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: 1
• Log P: 2.11
• LOG S: -3.64
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5