3-ethyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxybutyl)urea

• ChemBase编号: 677886
• 分子式: C14H18F4N2O2
• 平均质量: 322.2985328
• 单一同位素质量: 322.13044071
• SMILES: C(=O)(Nc1cc(C(F)(F)F)cc(c1)F)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)Nc1cc(F)cc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C14H18F4N2O2/c1-2-20(5-3-4-6-21)13(22)19-12-8-10(14(16,17)18)7-11(15)9-12/h7-9,21H,2-6H2,1H3,(H,19,22)
• InChIKey: FHCIUZLFPQWZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxybutyl)urea
• IUPAC传统名: 3-ethyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxybutyl)urea
• 别名: N-ethyl-N'-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(4-hydroxybutyl)urea

理论计算性质

JChem

• Acid pKa: 12.678003
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5893416
• LogD (pH = 7.4): 2.5893395
• Log P: 2.5893416
• 摩尔折射率: 76.1321 cm^3
• 极化性: 27.162374 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.01
• LOG S: -4.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7