1-(2,6-dimethylphenyl)-3-[2-(dimethylsulfamoyl)ethyl]urea

• ChemBase编号: 760435
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1c(cccc1C)C
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)Nc1c(C)cccc1C)C
• InChI: InChI=1S/C13H21N3O3S/c1-10-6-5-7-11(2)12(10)15-13(17)14-8-9-20(18,19)16(3)4/h5-7H,8-9H2,1-4H3,(H2,14,15,17)
• InChIKey: CPHNADNKBRHXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylphenyl)-3-[2-(dimethylsulfamoyl)ethyl]urea
• IUPAC传统名: 1-(2,6-dimethylphenyl)-3-[2-(dimethylsulfamoyl)ethyl]urea
• 别名: 2-({[(2,6-dimethylphenyl)amino]carbonyl}amino)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.9728985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0206964
• LogD (pH = 7.4): 1.0206963
• Log P: 1.0206964
• 摩尔折射率: 80.5919 cm^3
• 极化性: 30.746834 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.05
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4