1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea

• ChemBase编号: 538278
• 分子式: C12H13F5N2O3
• 平均质量: 328.235236
• 单一同位素质量: 328.08463339
• SMILES: c1(C(F)(F)F)c(cc(cc1F)NC(=O)NCCOCCO)F
• Canonical SMILES: OCCOCCNC(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C12H13F5N2O3/c13-8-5-7(6-9(14)10(8)12(15,16)17)19-11(21)18-1-3-22-4-2-20/h5-6,20H,1-4H2,(H2,18,19,21)
• InChIKey: CPHCUCJUUVIYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
• IUPAC传统名: 1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
• 别名: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-N'-[2-(2-hydroxyethoxy)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.579422
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5272615
• LogD (pH = 7.4): 1.5272589
• Log P: 1.5272615
• 摩尔折射率: 68.2367 cm^3
• 极化性: 24.286028 Å^3
• 极化表面积: 70.59 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: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.7
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7