3-(cyclopropylsulfamoyl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

• ChemBase编号: 714834
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(NC1CC1)c1cc(C(=O)N(CCc2ncon2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1CC1)CCc1nocn1
• InChI: InChI=1S/C15H18N4O4S/c1-19(8-7-14-16-10-23-17-14)15(20)11-3-2-4-13(9-11)24(21,22)18-12-5-6-12/h2-4,9-10,12,18H,5-8H2,1H3
• InChIKey: DGSIELMJRCMIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
• 别名: 3-[(cyclopropylamino)sulfonyl]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.871664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7413556
• LogD (pH = 7.4): 0.7400353
• Log P: 0.7413726
• 摩尔折射率: 88.6344 cm^3
• 极化性: 33.587173 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.69
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6