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

• ChemBase编号: 840172
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(noc(c1)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C18H17N3O4/c1-12-10-14(21-25-12)17(22)20-11-13-6-5-9-19-18(13)24-16-8-4-3-7-15(16)23-2/h3-10H,11H2,1-2H3,(H,20,22)
• InChIKey: UPMWXXDJPYBEME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.282435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4413366
• LogD (pH = 7.4): 2.4413877
• Log P: 2.4413934
• 摩尔折射率: 91.726 cm^3
• 极化性: 34.34072 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 2.05
• LOG S: -4.43
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5