N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 343053
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H18N4O4/c1-11-4-5-13(9-18-11)23-10-14-8-16(20-25-14)17(22)21(3)12(2)15-6-7-24-19-15/h4-9,12H,10H2,1-3H3
• InChIKey: JKTSUDCEEFPMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95267695
• LogD (pH = 7.4): 1.1579524
• Log P: 1.1613894
• 摩尔折射率: 89.414 cm^3
• 极化性: 33.330795 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.98
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6