5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 841643
• 分子式: C18H20ClN5O3
• 平均质量: 389.8361
• 单一同位素质量: 389.12546721
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H20ClN5O3/c1-11-16(12(2)22-21-11)4-5-24(3)18(25)17-7-15(27-23-17)10-26-14-6-13(19)8-20-9-14/h6-9H,4-5,10H2,1-3H3,(H,21,22)
• InChIKey: VOVMLAWPUIBVQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5386713
• LogD (pH = 7.4): 1.5430036
• Log P: 1.543059
• 摩尔折射率: 102.3972 cm^3
• 极化性: 37.813168 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.46
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7