2,6-dichloro-N-[(2,3-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 84476
• 分子式: C19H13Cl4N3O
• 平均质量: 441.13802
• 单一同位素质量: 438.98127277
• SMILES: N(C(=O)c1cc(nc(c1)Cl)Cl)(Cc1c(c(ccc1)Cl)Cl)Cc1cccnc1
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N(Cc1cccc(c1Cl)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H13Cl4N3O/c20-15-5-1-4-13(18(15)23)11-26(10-12-3-2-6-24-9-12)19(27)14-7-16(21)25-17(22)8-14/h1-9H,10-11H2
• InChIKey: RSBPCPTVJSFLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-[(2,3-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N-[(2,3-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N4-(2,3-dichlorobenzyl)-N4-(3-pyridylmethyl)-2,6-dichloroisonicotinamide

登记号

• MDL号: MFCD00179781
• PubChem SID: 162071592
• PubChem CID: 2782120

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0691214
• LogD (pH = 7.4): 5.140363
• Log P: 5.1413727
• 摩尔折射率: 111.183 cm^3
• 极化性: 41.959724 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false