3-[2-(2-methylpropanesulfonyl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 832460
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(SC)ccc1)CC(C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C14H22N2O3S2/c1-11(2)10-21(18,19)8-7-15-14(17)16-12-5-4-6-13(9-12)20-3/h4-6,9,11H,7-8,10H2,1-3H3,(H2,15,16,17)
• InChIKey: SNSAXWPBUYGALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-[2-(isobutylsulfonyl)ethyl]-N'-[3-(methylthio)phenyl]urea

理论计算性质

Provided by Chembridge

• Log P: 2.16
• LOG S: -3.45
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 88.9819 cm^3
• 极化性: 34.62771 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.347944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8054888
• LogD (pH = 7.4): 1.8054883
• Log P: 1.8054888