3-[2-(ethylsulfanyl)ethyl]-1-(4-fluoro-3-methoxyphenyl)urea

• ChemBase编号: 782426
• 分子式: C12H17FN2O2S
• 平均质量: 272.3389832
• 单一同位素质量: 272.09947701
• SMILES: C(=O)(Nc1cc(c(cc1)F)OC)NCCSCC
• Canonical SMILES: CCSCCNC(=O)Nc1ccc(c(c1)OC)F
• InChI: InChI=1S/C12H17FN2O2S/c1-3-18-7-6-14-12(16)15-9-4-5-10(13)11(8-9)17-2/h4-5,8H,3,6-7H2,1-2H3,(H2,14,15,16)
• InChIKey: PSWLTDQEPINGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethylsulfanyl)ethyl]-1-(4-fluoro-3-methoxyphenyl)urea
• IUPAC传统名: 3-[2-(ethylsulfanyl)ethyl]-1-(4-fluoro-3-methoxyphenyl)urea
• 别名: N-[2-(ethylthio)ethyl]-N'-(4-fluoro-3-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.4537945
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1315165
• LogD (pH = 7.4): 2.1315162
• Log P: 2.1315165
• 摩尔折射率: 73.0977 cm^3
• 极化性: 27.153664 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.85
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6