1-(3-cyanophenyl)-3-[2-(dimethylsulfamoyl)ethyl]urea

• ChemBase编号: 420470
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H16N4O3S/c1-16(2)20(18,19)7-6-14-12(17)15-11-5-3-4-10(8-11)9-13/h3-5,8H,6-7H2,1-2H3,(H2,14,15,17)
• InChIKey: RNCHJWCQBUVSSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.204286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15005022
• LogD (pH = 7.4): -0.15005085
• Log P: -0.15005021
• 摩尔折射率: 76.2311 cm^3
• 极化性: 29.085882 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.59
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 4