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

• ChemBase编号: 462869
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(noc1C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c(C)onc1c1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H18N4O3/c1-14-19(20(24-27-14)15-7-4-3-5-8-15)21(26)25(2)13-17-11-18(23-28-17)16-9-6-10-22-12-16/h3-12H,13H2,1-2H3
• InChIKey: UDHBPIQQWOQKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.676828
• LogD (pH = 7.4): 2.6926374
• Log P: 2.6928434
• 摩尔折射率: 104.8251 cm^3
• 极化性: 41.18237 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: 0.01
• LOG S: -3.25
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5