3-(2,3-dihydroxypropyl)-3-methyl-1-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)urea

• ChemBase编号: 590644
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(Nc1c(SCc2ccc(cc2)C)cccc1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)Nc1ccccc1SCc1ccc(cc1)C)C)O
• InChI: InChI=1S/C19H24N2O3S/c1-14-7-9-15(10-8-14)13-25-18-6-4-3-5-17(18)20-19(24)21(2)11-16(23)12-22/h3-10,16,22-23H,11-13H2,1-2H3,(H,20,24)
• InChIKey: CJCKZWBDRMFBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydroxypropyl)-3-methyl-1-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)urea
• IUPAC传统名: 3-(2,3-dihydroxypropyl)-3-methyl-1-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)urea
• 别名: N-(2,3-dihydroxypropyl)-N-methyl-N'-{2-[(4-methylbenzyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.430393
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7666595
• LogD (pH = 7.4): 2.7666557
• Log P: 2.7666595
• 摩尔折射率: 104.1078 cm^3
• 极化性: 39.351707 Å^3
• 极化表面积: 72.8 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: 3
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7