5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(4-methylphenyl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 646321
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-3-18(14-6-4-13(2)5-7-14)23-20(25)19-9-17(27-24-19)12-26-16-8-15(21)10-22-11-16/h4-11,18H,3,12H2,1-2H3,(H,23,25)
• InChIKey: XFEVXOOMRKPKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(4-methylphenyl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(4-methylphenyl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[1-(4-methylphenyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.84713
• LogD (pH = 7.4): 3.8481076
• Log P: 3.848125
• 摩尔折射率: 103.3009 cm^3
• 极化性: 39.16659 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: 4.4
• LOG S: -5.58
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6