1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea

• ChemBase编号: 569575
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: C(c1cc(NC(=O)NCCc2nc[nH]c2)c(cc1)OCC)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCc1c[nH]cn1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-2-24-13-4-3-10(15(16,17)18)7-12(13)22-14(23)20-6-5-11-8-19-9-21-11/h3-4,7-9H,2,5-6H2,1H3,(H,19,21)(H2,20,22,23)
• InChIKey: HXDIOGFVXJXGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea
• IUPAC传统名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea
• 别名: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[2-(1H-imidazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.825362
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3134661
• LogD (pH = 7.4): 2.0505197
• Log P: 2.1025596
• 摩尔折射率: 83.4245 cm^3
• 极化性: 30.161108 Å^3
• 极化表面积: 79.04 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: 3.39
• LOG S: -4.59
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7