6-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy}phenyl)pyridine-3-carboxamide

• ChemBase编号: 96687
• 分子式: C19H12Cl2F3N3O2
• 平均质量: 442.2186896
• 单一同位素质量: 441.02586666
• SMILES: n1cc(cc(c1COc1ccc(cc1)NC(=O)c1ccc(nc1)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cn1)C(=O)Nc1ccc(cc1)OCc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H12Cl2F3N3O2/c20-15-7-12(19(22,23)24)9-25-16(15)10-29-14-4-2-13(3-5-14)27-18(28)11-1-6-17(21)26-8-11/h1-9H,10H2,(H,27,28)
• InChIKey: DOKNYPDHQVJKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy}phenyl)pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy}phenyl)pyridine-3-carboxamide
• 别名: N3-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridyl]methoxy}phenyl)-6-chloronicotinamide

登记号

• MDL号: MFCD00205732
• PubChem SID: 162083336
• PubChem CID: 2781915

理论计算性质

• Acid pKa: 11.436225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5841618
• LogD (pH = 7.4): 4.5841365
• Log P: 4.5841746
• 摩尔折射率: 104.4759 cm^3
• 极化性: 38.324043 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true