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

• ChemBase编号: 667533
• 分子式: C15H18F5N3O2
• 平均质量: 367.314336
• 单一同位素质量: 367.13191793
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)NCCCN2CCOCC2)c(c1)F)F
• Canonical SMILES: O=C(Nc1cc(F)c(cc1F)C(F)(F)F)NCCCN1CCOCC1
• InChI: InChI=1S/C15H18F5N3O2/c16-11-9-13(12(17)8-10(11)15(18,19)20)22-14(24)21-2-1-3-23-4-6-25-7-5-23/h8-9H,1-7H2,(H2,21,22,24)
• InChIKey: ZASKNVAIDWTPCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.273118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64733076
• LogD (pH = 7.4): 1.9881729
• Log P: 2.1244428
• 摩尔折射率: 82.8599 cm^3
• 极化性: 29.72451 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6