1-(2-methoxy-6-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea

• ChemBase编号: 862386
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: C(=O)(Nc1c(OC)cccc1C)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1c(C)cccc1OC)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-6-5-7-11(17-3)12(10)14-13(16)15(2)8-9-18-4/h5-7H,8-9H2,1-4H3,(H,14,16)
• InChIKey: YUISAOYMOQYXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2-methoxy-6-methylphenyl)-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• 别名: N'-(2-methoxy-6-methylphenyl)-N-methyl-N-[2-(methylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.000795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4728818
• LogD (pH = 7.4): 2.4728718
• Log P: 2.472882
• 摩尔折射率: 78.0214 cm^3
• 极化性: 29.212654 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5