3-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 724072
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1nc(on1)C1CCC1)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H22N4O4S/c1-2-9-18-16(22)13-7-4-8-14(10-13)26(23,24)19-11-15-20-17(25-21-15)12-5-3-6-12/h4,7-8,10,12,19H,2-3,5-6,9,11H2,1H3,(H,18,22)
• InChIKey: NTYVQHPLCXVAIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0954995
• LogD (pH = 7.4): 2.0941415
• Log P: 2.0955172
• 摩尔折射率: 97.5406 cm^3
• 极化性: 37.163586 Å^3
• 极化表面积: 114.19 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: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.41
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7