1-[3-(methylsulfamoyl)phenyl]-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 434294
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCc2nc(no2)C(C)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O4S/c1-10(2)14-19-13(24-20-14)7-8-17-15(21)18-11-5-4-6-12(9-11)25(22,23)16-3/h4-6,9-10,16H,7-8H2,1-3H3,(H2,17,18,21)
• InChIKey: ZFEPQYHOOIGRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfamoyl)phenyl]-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[3-(methylsulfamoyl)phenyl]urea
• 别名: 3-[({[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032839
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7754359
• LogD (pH = 7.4): 1.7745243
• Log P: 1.7754476
• 摩尔折射率: 94.6299 cm^3
• 极化性: 35.57575 Å^3
• 极化表面积: 126.22 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: 3
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6