3-[2-(dimethylsulfamoyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 818570
• 分子式: C14H23N3O6S
• 平均质量: 361.41392
• 单一同位素质量: 361.13075647
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCCS(=O)(=O)N(C)C)cc(c1OC)OC
• InChI: InChI=1S/C14H23N3O6S/c1-17(2)24(19,20)7-6-15-14(18)16-10-8-11(21-3)13(23-5)12(9-10)22-4/h8-9H,6-7H2,1-5H3,(H2,15,16,18)
• InChIKey: UGLIKGQBHJJJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea
• 别名: N,N-dimethyl-2-({[(3,4,5-trimethoxyphenyl)amino]carbonyl}amino)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.312815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4791602
• LogD (pH = 7.4): -0.4791607
• Log P: -0.4791602
• 摩尔折射率: 89.8991 cm^3
• 极化性: 34.885056 Å^3
• 极化表面积: 106.2 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: 6
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 7