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

• ChemBase编号: 649352
• 分子式: C13H17N5O4S2
• 平均质量: 371.43518
• 单一同位素质量: 371.07219605
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2nc(no2)CSC)ccc1)NC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cccc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C13H17N5O4S2/c1-14-24(20,21)10-5-3-4-9(6-10)16-13(19)15-7-12-17-11(8-23-2)18-22-12/h3-6,14H,7-8H2,1-2H3,(H2,15,16,19)
• InChIKey: BSRMJXARUZNYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfamoyl)phenyl]-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• IUPAC传统名: 1-[3-(methylsulfamoyl)phenyl]-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• 别名: N-methyl-3-({[({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032747
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.95074904
• LogD (pH = 7.4): 0.9498372
• Log P: 0.95076066
• 摩尔折射率: 93.2093 cm^3
• 极化性: 35.06589 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: -0.04
• LOG S: -3.18
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6