3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 464673
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(CCc2nc(on2)C2CC2)C)cc1)N
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O4S/c1-20(9-8-13-18-14(24-19-13)10-2-3-10)15(21)17-11-4-6-12(7-5-11)25(16,22)23/h4-7,10H,2-3,8-9H2,1H3,(H,17,21)(H2,16,22,23)
• InChIKey: ZZHYGTBYCGUFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(4-sulfamoylphenyl)urea
• IUPAC传统名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(4-sulfamoylphenyl)urea
• 别名: 4-({[[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.247003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3050061
• LogD (pH = 7.4): 1.3044491
• Log P: 1.3050133
• 摩尔折射率: 92.8277 cm^3
• 极化性: 34.867924 Å^3
• 极化表面积: 131.42 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: -0.37
• LOG S: -2.86
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 6