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

• ChemBase编号: 656408
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H18N4O3/c1-3-5-16-14(10-19-24-16)17(22)21(2)11-13-8-15(20-23-13)12-6-4-7-18-9-12/h4,6-10H,3,5,11H2,1-2H3
• InChIKey: FQWIYQDSSILROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-5-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: N-methyl-5-propyl-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): 1.610844
• LogD (pH = 7.4): 1.6266527
• Log P: 1.626859
• 摩尔折射率: 89.1859 cm^3
• 极化性: 33.92778 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.69
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6