3-[2-(ethanesulfonyl)ethyl]-1-(5-methoxy-2-methylphenyl)urea

• ChemBase编号: 339225
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(ccc1C)OC)CC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NCCS(=O)(=O)CC)C
• InChI: InChI=1S/C13H20N2O4S/c1-4-20(17,18)8-7-14-13(16)15-12-9-11(19-3)6-5-10(12)2/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16)
• InChIKey: JHKCHIWWMQIWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethanesulfonyl)ethyl]-1-(5-methoxy-2-methylphenyl)urea
• IUPAC传统名: 3-[2-(ethanesulfonyl)ethyl]-1-(5-methoxy-2-methylphenyl)urea
• 别名: N-[2-(ethylsulfonyl)ethyl]-N'-(5-methoxy-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.281975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6455265
• LogD (pH = 7.4): 0.645526
• Log P: 0.6455265
• 摩尔折射率: 78.7318 cm^3
• 极化性: 30.377697 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.63
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6