N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-hydroxyethyl)(methyl)sulfamoyl]-N-methylbenzamide

• ChemBase编号: 429298
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S(=O)(=O)(N(CCO)C)c1ccc(C(=O)N(Cc2nc(on2)CC)C)cc1
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)C(=O)N(Cc1noc(n1)CC)C)C
• InChI: InChI=1S/C16H22N4O5S/c1-4-15-17-14(18-25-15)11-19(2)16(22)12-5-7-13(8-6-12)26(23,24)20(3)9-10-21/h5-8,21H,4,9-11H2,1-3H3
• InChIKey: PHHYGTYTANNCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-hydroxyethyl)(methyl)sulfamoyl]-N-methylbenzamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-hydroxyethyl)(methyl)sulfamoyl]-N-methylbenzamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[(2-hydroxyethyl)(methyl)amino]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.542988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54528636
• LogD (pH = 7.4): 0.54528636
• Log P: 0.5452864
• 摩尔折射率: 96.9804 cm^3
• 极化性: 36.721035 Å^3
• 极化表面积: 116.84 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: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.17
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7