1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 859208
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCCSC2CCCCC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCCCSC1CCCCC1
• InChI: InChI=1S/C17H27N3O3S2/c1-18-25(22,23)16-10-5-7-14(13-16)20-17(21)19-11-6-12-24-15-8-3-2-4-9-15/h5,7,10,13,15,18H,2-4,6,8-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: FIZVJOHCWQPNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(methylsulfamoyl)phenyl]urea
• IUPAC传统名: 1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(methylsulfamoyl)phenyl]urea
• 别名: 3-[({[3-(cyclohexylthio)propyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032843
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.530733
• LogD (pH = 7.4): 2.5298495
• Log P: 2.5307446
• 摩尔折射率: 104.4989 cm^3
• 极化性: 40.543964 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.41
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7