3-(2,3-dihydroxypropyl)-3-methyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 745094
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C(=O)(Nc1c(OCC(=C)C)cccc1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)Nc1ccccc1OCC(=C)C)C)O
• InChI: InChI=1S/C15H22N2O4/c1-11(2)10-21-14-7-5-4-6-13(14)16-15(20)17(3)8-12(19)9-18/h4-7,12,18-19H,1,8-10H2,2-3H3,(H,16,20)
• InChIKey: ZQHBYWWRCQMLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydroxypropyl)-3-methyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-(2,3-dihydroxypropyl)-3-methyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• 别名: N-(2,3-dihydroxypropyl)-N-methyl-N'-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.872133
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.82126546
• LogD (pH = 7.4): 0.82125175
• Log P: 0.82126564
• 摩尔折射率: 81.5538 cm^3
• 极化性: 30.930063 Å^3
• 极化表面积: 82.03 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: 3
• Log P: 0.99
• LOG S: -2.19
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7