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

• ChemBase编号: 396871
• 分子式: C12H17FN2OS
• 平均质量: 256.3395832
• 单一同位素质量: 256.10456239
• SMILES: C(=O)(Nc1c(cc(cc1)C)F)NCCSCC
• Canonical SMILES: CCSCCNC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C12H17FN2OS/c1-3-17-7-6-14-12(16)15-11-5-4-9(2)8-10(11)13/h4-5,8H,3,6-7H2,1-2H3,(H2,14,15,16)
• InChIKey: NXCLGKGSIKBINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.668475
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.802609
• LogD (pH = 7.4): 2.802587
• Log P: 2.8026092
• 摩尔折射率: 71.6757 cm^3
• 极化性: 26.369108 Å^3
• 极化表面积: 41.13 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: 1
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.57
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5