1-(4-cyclohexylphenyl)-3-[2-(dimethylsulfamoyl)ethyl]urea

• ChemBase编号: 864385
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)Nc1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C17H27N3O3S/c1-20(2)24(22,23)13-12-18-17(21)19-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H2,18,19,21)
• InChIKey: WNTVOUWBQBNUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylphenyl)-3-[2-(dimethylsulfamoyl)ethyl]urea
• IUPAC传统名: 1-(4-cyclohexylphenyl)-3-[2-(dimethylsulfamoyl)ethyl]urea
• 别名: 2-({[(4-cyclohexylphenyl)amino]carbonyl}amino)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.875417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1088428
• LogD (pH = 7.4): 2.1088426
• Log P: 2.1088428
• 摩尔折射率: 96.7011 cm^3
• 极化性: 37.438316 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.81
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5