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

• ChemBase编号: 636661
• 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)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc(nc1)C)Cc1cccs1
• InChI: InChI=1S/C18H19N3O3S/c1-12-5-6-14(10-19-12)23-11-15-9-17(21-24-15)18(22)20-13(2)8-16-4-3-7-25-16/h3-7,9-10,13H,8,11H2,1-2H3,(H,20,22)
• InChIKey: KZZWJEQDGRWNGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.332337
• LogD (pH = 7.4): 2.5376077
• Log P: 2.5410492
• 摩尔折射率: 95.2777 cm^3
• 极化性: 35.951015 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: 2.89
• LOG S: -5.21
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7