3-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-1-[(2-methylphenyl)methyl]urea

• ChemBase编号: 647199
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1OC)OC)Cc1ccccc1C
• InChI: InChI=1S/C19H24N2O4/c1-14-6-4-5-7-15(14)13-21(10-11-22)19(23)20-17-9-8-16(24-2)12-18(17)25-3/h4-9,12,22H,10-11,13H2,1-3H3,(H,20,23)
• InChIKey: JHWOLTONEIDFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-1-[(2-methylphenyl)methyl]urea
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-1-[(2-methylphenyl)methyl]urea
• 别名: N'-(2,4-dimethoxyphenyl)-N-(2-hydroxyethyl)-N-(2-methylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 12.165095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5572126
• LogD (pH = 7.4): 2.5572057
• Log P: 2.5572128
• 摩尔折射率: 98.2636 cm^3
• 极化性: 37.04258 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7