3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]urea

• ChemBase编号: 715060
• 分子式: C17H24F3N3O3
• 平均质量: 375.3859696
• 单一同位素质量: 375.1769763
• SMILES: C(c1cc(NC(=O)NCCCN2CCOCC2)c(cc1)OCC)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCCN1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O3/c1-2-26-15-5-4-13(17(18,19)20)12-14(15)22-16(24)21-6-3-7-23-8-10-25-11-9-23/h4-5,12H,2-3,6-11H2,1H3,(H2,21,22,24)
• InChIKey: XZTDVQKVIGTWIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.9019461
• Log P: 2.0381756
• 摩尔折射率: 93.6389 cm^3
• 极化性: 34.405407 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.85036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56106377

Provided by Chembridge

• Log P: 3.56
• LOG S: -4.98
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2