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

• ChemBase编号: 502291
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C18H19N3O3S/c1-12-6-8-25-17(12)5-7-19-18(22)16-9-15(24-21-16)11-23-14-4-3-13(2)20-10-14/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,19,22)
• InChIKey: MMSMXAGMPMOLHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4291832
• LogD (pH = 7.4): 2.6344523
• Log P: 2.6378958
• 摩尔折射率: 95.9001 cm^3
• 极化性: 35.870293 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7