3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-1-[4-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 95396
• 分子式: C18H11Cl3F3N5O2
• 平均质量: 492.6664496
• 单一同位素质量: 490.99304232
• SMILES: n1c(c(c(nc1Cl)Cl)Cl)Nc1cc(ccc1)NC(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H11Cl3F3N5O2/c19-13-14(20)28-16(21)29-15(13)25-10-2-1-3-11(8-10)27-17(30)26-9-4-6-12(7-5-9)31-18(22,23)24/h1-8H,(H,25,28,29)(H2,26,27,30)
• InChIKey: HUPWAFOXZSDBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-1-[4-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-1-[4-(trifluoromethoxy)phenyl]urea
• 别名: N-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}-N'-[4-(trifluoromethoxy)phenyl]urea

登记号

• MDL号: MFCD00111071
• PubChem SID: 162082045
• PubChem CID: 2779699

理论计算性质

• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 11.562104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 6.997456
• LogD (pH = 7.4): 6.997428
• Log P: 6.9974566
• 摩尔折射率: 110.7566 cm^3
• 极化性: 41.026756 Å^3