2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)pyridine-4-carboxamide

• ChemBase编号: 84472
• 分子式: C17H12Cl3N3O2
• 平均质量: 396.65508
• 单一同位素质量: 394.99950968
• SMILES: N(c1noc(c1)C)(C(=O)c1cc(nc(c1)Cl)Cl)Cc1ccc(cc1)Cl
• Canonical SMILES: Cc1onc(c1)N(C(=O)c1cc(Cl)nc(c1)Cl)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H12Cl3N3O2/c1-10-6-16(22-25-10)23(9-11-2-4-13(18)5-3-11)17(24)12-7-14(19)21-15(20)8-12/h2-8H,9H2,1H3
• InChIKey: IRXKTWMYSPRCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)pyridine-4-carboxamide
• 别名: N4-(4-chlorobenzyl)-N4-(5-methylisoxazol-3-yl)-2,6-dichloroisonicotinamide

登记号

• MDL号: MFCD00219942
• PubChem SID: 162071588
• PubChem CID: 2782116

理论计算性质

• LogD (pH = 5.5): 4.8470497
• LogD (pH = 7.4): 4.84705
• Log P: 4.84705
• 摩尔折射率: 100.6053 cm^3
• 极化性: 37.082245 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0