1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-(5-hydroxypentyl)urea

• ChemBase编号: 755760
• 分子式: C13H16F4N2O2
• 平均质量: 308.2719528
• 单一同位素质量: 308.11479064
• SMILES: c1(C(F)(F)F)c(NC(=O)NCCCCCO)c(F)ccc1
• Canonical SMILES: OCCCCCNC(=O)Nc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C13H16F4N2O2/c14-10-6-4-5-9(13(15,16)17)11(10)19-12(21)18-7-2-1-3-8-20/h4-6,20H,1-3,7-8H2,(H2,18,19,21)
• InChIKey: SZSKWASSYGNHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-(5-hydroxypentyl)urea
• IUPAC传统名: 1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-(5-hydroxypentyl)urea
• 别名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-N'-(5-hydroxypentyl)urea

理论计算性质

JChem

• Acid pKa: 10.87928
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4534245
• LogD (pH = 7.4): 2.4532893
• Log P: 2.4534261
• 摩尔折射率: 71.0878 cm^3
• 极化性: 25.368164 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: 2.23
• LOG S: -3.35
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7