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

• ChemBase编号: 325975
• 分子式: C14H18N4O5S
• 平均质量: 354.38152
• 单一同位素质量: 354.0997907
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2nc(no2)C)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C14H18N4O5S/c1-10-16-13(23-17-10)9-18(2)14(20)11-3-5-12(6-4-11)24(21,22)15-7-8-19/h3-6,15,19H,7-9H2,1-2H3
• InChIKey: SCIXJJHPUZRSHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33928686
• LogD (pH = 7.4): -0.34057194
• Log P: -0.33927038
• 摩尔折射率: 87.4568 cm^3
• 极化性: 33.077885 Å^3
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.29
• LOG S: -1.99
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6