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

• ChemBase编号: 573625
• 分子式: C17H16ClN3O3S
• 平均质量: 377.84524
• 单一同位素质量: 377.06009007
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cncc(c1)Cl)Cc1cscc1
• InChI: InChI=1S/C17H16ClN3O3S/c1-11(4-12-2-3-25-10-12)20-17(22)16-6-15(24-21-16)9-23-14-5-13(18)7-19-8-14/h2-3,5-8,10-11H,4,9H2,1H3,(H,20,22)
• InChIKey: BTLMKDQUBBKFGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8802893
• LogD (pH = 7.4): 2.881267
• Log P: 2.8812845
• 摩尔折射率: 95.5965 cm^3
• 极化性: 36.13635 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: 3.14
• LOG S: -5.01
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7