N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 410842
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-16(14(2)22-21-13)9-10-24(3)20(25)17-11-15(27-23-17)12-26-18-7-5-6-8-19(18)28-4/h5-8,11H,9-10,12H2,1-4H3,(H,21,22)
• InChIKey: IOPAURBWOHXJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.781511
• LogD (pH = 7.4): 2.784861
• Log P: 2.784904
• 摩尔折射率: 112.5082 cm^3
• 极化性: 41.627018 Å^3
• 极化表面积: 84.25 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: 1.39
• LOG S: -5.13
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7