N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase编号: 353880
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2nc(on2)C2CC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C14H16N4O4S/c15-23(20,21)11-5-3-9(4-6-11)13(19)16-8-7-12-17-14(22-18-12)10-1-2-10/h3-6,10H,1-2,7-8H2,(H,16,19)(H2,15,20,21)
• InChIKey: STPAELSQBXRBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.950953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7874642
• LogD (pH = 7.4): 0.78636396
• Log P: 0.7874784
• 摩尔折射率: 83.4697 cm^3
• 极化性: 31.690681 Å^3
• 极化表面积: 128.18 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: -0.68
• LOG S: -2.38
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 6