N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 355745
• 分子式: C20H18N2O5S
• 平均质量: 398.43232
• 单一同位素质量: 398.09364269
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O5S/c1-28-19-5-3-2-4-17(19)24-11-14-9-15(22-27-14)20(23)21-10-13-6-7-16-18(8-13)26-12-25-16/h2-9H,10-12H2,1H3,(H,21,23)
• InChIKey: KYQUPNYDOGNRNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.155692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2606845
• LogD (pH = 7.4): 3.2606778
• Log P: 3.2606845
• 摩尔折射率: 105.1948 cm^3
• 极化性: 40.095367 Å^3
• 极化表面积: 82.82 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: 3.06
• LOG S: -5.05
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6