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

• ChemBase编号: 779947
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H16N4O3/c1-24(13-16-11-17(22-26-16)14-7-9-21-10-8-14)20(25)18-12-19(27-23-18)15-5-3-2-4-6-15/h2-12H,13H2,1H3
• InChIKey: UISBXQXZKVJCQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4084897
• LogD (pH = 7.4): 2.4132226
• Log P: 2.4132833
• 摩尔折射率: 99.5529 cm^3
• 极化性: 39.42176 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.19
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5