3-methyl-3-[2-(methylsulfanyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 605794
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: C(=O)(Nc1cc(c(c(c1)OC)OC)OC)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C14H22N2O4S/c1-16(6-7-21-5)14(17)15-10-8-11(18-2)13(20-4)12(9-10)19-3/h8-9H,6-7H2,1-5H3,(H,15,17)
• InChIKey: WXOISMHHENZHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[2-(methylsulfanyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea
• IUPAC传统名: 3-methyl-3-[2-(methylsulfanyl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea
• 别名: N-methyl-N-[2-(methylthio)ethyl]-N'-(3,4,5-trimethoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.182526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6441181
• LogD (pH = 7.4): 1.6441175
• Log P: 1.6441181
• 摩尔折射率: 85.9066 cm^3
• 极化性: 32.518063 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 2.21
• LOG S: -3.38
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7