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

• ChemBase编号: 497498
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCc1nc(on1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1noc(n1)C1CC1)NC1CC1
• InChI: InChI=1S/C17H20N4O4S/c22-16(19-13-6-7-13)12-2-1-3-14(10-12)26(23,24)18-9-8-15-20-17(25-21-15)11-4-5-11/h1-3,10-11,13,18H,4-9H2,(H,19,22)
• InChIKey: QWQZVRUDTKSZFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4588325
• LogD (pH = 7.4): 1.457545
• Log P: 1.4588492
• 摩尔折射率: 95.5776 cm^3
• 极化性: 36.454067 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: 0.22
• LOG S: -3.44
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7