3-(6-hydroxy-6-methylheptan-2-yl)-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase编号: 817247
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: C(=O)(Nc1c(SC)cccc1)NC(CCCC(O)(C)C)C
• Canonical SMILES: CSc1ccccc1NC(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C16H26N2O2S/c1-12(8-7-11-16(2,3)20)17-15(19)18-13-9-5-6-10-14(13)21-4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H2,17,18,19)
• InChIKey: DPPCMUULHMOTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-hydroxy-6-methylheptan-2-yl)-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-(6-hydroxy-6-methylheptan-2-yl)-1-[2-(methylsulfanyl)phenyl]urea
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-N'-[2-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.576604
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.1748195
• LogD (pH = 7.4): 3.1748168
• Log P: 3.1748197
• 摩尔折射率: 91.1324 cm^3
• 极化性: 34.739414 Å^3
• 极化表面积: 61.36 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: 2
• 质子供体: 3
• Log P: 2.54
• LOG S: -3.63
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7