3-(2-methanesulfonylethyl)-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 775079
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(CCNC(=O)Nc1ccc(OCC(=C)C)cc1)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)NC(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O4S/c1-11(2)10-20-13-6-4-12(5-7-13)16-14(17)15-8-9-21(3,18)19/h4-7H,1,8-10H2,2-3H3,(H2,15,16,17)
• InChIKey: VVPBLMMWIGGVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methanesulfonylethyl)-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-(2-methanesulfonylethyl)-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• 别名: N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N'-[2-(methylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.195456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5977191
• LogD (pH = 7.4): 0.597719
• Log P: 0.5977191
• 摩尔折射率: 82.4697 cm^3
• 极化性: 32.035847 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.54
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7