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

• ChemBase编号: 621914
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H18N4O3/c1-3-5-13-8-16(20-23-13)17(22)21(2)11-14-9-15(19-24-14)12-6-4-7-18-10-12/h4,6-10H,3,5,11H2,1-2H3
• InChIKey: UCWJYUSWRGOPTD-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-3-carboxamide
• IUPAC传统名: N-methyl-5-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-propyl-N-{[3-(3-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): 1.9966947
• LogD (pH = 7.4): 2.0125031
• Log P: 2.0127091
• 摩尔折射率: 88.8139 cm^3
• 极化性: 33.93132 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