N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 95397
• 分子式: C18H10Cl3F3N4O
• 平均质量: 461.6524096
• 单一同位素质量: 459.98722866
• SMILES: n1c(nc(c(c1Nc1cc(ccc1)NC(=O)c1cccc(c1)C(F)(F)F)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Nc2cccc(c2)NC(=O)c2cccc(c2)C(F)(F)F)c(c(n1)Cl)Cl
• InChI: InChI=1S/C18H10Cl3F3N4O/c19-13-14(20)27-17(21)28-15(13)25-11-5-2-6-12(8-11)26-16(29)9-3-1-4-10(7-9)18(22,23)24/h1-8H,(H,26,29)(H,25,27,28)
• InChIKey: GYIOPLPAAUMDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
• 别名: N1-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}-3-(trifluoromethyl)benzamide

登记号

• MDL号: MFCD00108779
• PubChem SID: 162082046
• PubChem CID: 2779700

理论计算性质

• Acid pKa: 12.311272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.390669
• LogD (pH = 7.4): 6.3906636
• Log P: 6.390669
• 摩尔折射率: 109.1987 cm^3
• 极化性: 39.070007 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false