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

• ChemBase编号: 640970
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(NCc1nc(no1)C1CC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1onc(n1)C1CC1)NC1CCC1
• InChI: InChI=1S/C17H20N4O4S/c22-17(19-13-4-2-5-13)12-3-1-6-14(9-12)26(23,24)18-10-15-20-16(21-25-15)11-7-8-11/h1,3,6,9,11,13,18H,2,4-5,7-8,10H2,(H,19,22)
• InChIKey: HIBITAKHSBCKMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8574705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6882904
• LogD (pH = 7.4): 1.6869264
• Log P: 1.688308
• 摩尔折射率: 95.4792 cm^3
• 极化性: 36.452785 Å^3
• 极化表面积: 114.19 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: 2
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6