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

• ChemBase编号: 740929
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nc(on2)C)C)ccc1)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)N(Cc1noc(n1)C)C)C
• InChI: InChI=1S/C15H20N4O5S/c1-11-16-14(17-24-11)10-18(2)15(21)12-5-4-6-13(9-12)25(22,23)19(3)7-8-20/h4-6,9,20H,7-8,10H2,1-3H3
• InChIKey: YBLCFYXZJCMQMD-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.103683576
• LogD (pH = 7.4): -0.10368353
• Log P: -0.103683524
• 摩尔折射率: 92.3535 cm^3
• 极化性: 34.898155 Å^3
• 极化表面积: 116.84 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: 1
• Log P: -0.74
• LOG S: -2.56
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 6