2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 864590
• 分子式: C15H17N3O7S
• 平均质量: 383.37638
• 单一同位素质量: 383.0787209
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N3O7S/c1-16-26(20,21)5-4-17-15(19)11-7-23-14(18-11)8-22-10-2-3-12-13(6-10)25-9-24-12/h2-3,6-7,16H,4-5,8-9H2,1H3,(H,17,19)
• InChIKey: PXUGTZIPQSGQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-{2-[(methylamino)sulfonyl]ethyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.574938
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.69240385
• LogD (pH = 7.4): -0.69242924
• Log P: -0.6924035
• 摩尔折射率: 87.6586 cm^3
• 极化性: 34.829777 Å^3
• 极化表面积: 128.99 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: 8
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.5
• 极化表面积: 128.99 Å^2
• 可自由旋转的化学键: 7