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

• ChemBase编号: 736415
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1noc(c1)COc1cncc(c1)Cl)C)C
• InChI: InChI=1S/C17H22ClN3O3/c1-11(2)4-5-12(3)20-17(22)16-7-15(24-21-16)10-23-14-6-13(18)8-19-9-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,22)
• InChIKey: PBGAKCFQSSJFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(5-methylhexan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(5-methylhexan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(1,4-dimethylpentyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.305057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1422
• LogD (pH = 7.4): 3.1431775
• Log P: 3.143195
• 摩尔折射率: 92.1463 cm^3
• 极化性: 35.20683 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8