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

• ChemBase编号: 555085
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C18H20N4O3S/c1-12(13-9-19-22(2)10-13)20-18(23)15-8-14(25-21-15)11-24-16-6-4-5-7-17(16)26-3/h4-10,12H,11H2,1-3H3,(H,20,23)
• InChIKey: PHUHJQSIIGTWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4818094
• LogD (pH = 7.4): 2.481879
• Log P: 2.4818861
• 摩尔折射率: 112.7501 cm^3
• 极化性: 38.03105 Å^3
• 极化表面积: 82.18 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: 1.92
• LOG S: -5.72
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6