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

• ChemBase编号: 369728
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C18H18N4O3/c1-13-6-7-15(10-20-13)24-12-16-9-17(21-25-16)18(23)22(2)11-14-5-3-4-8-19-14/h3-10H,11-12H2,1-2H3
• InChIKey: XECKLCHVOMWJTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78400916
• LogD (pH = 7.4): 1.0067428
• Log P: 1.0104072
• 摩尔折射率: 91.3212 cm^3
• 极化性: 34.53826 Å^3
• 极化表面积: 81.35 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: 0.98
• LOG S: -3.77
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6