2-chloro-N-[6-(2,4-dichlorophenoxy)pyridin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 79125
• 分子式: C17H10Cl3N3O2
• 平均质量: 394.6392
• 单一同位素质量: 392.98385962
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1Cl)Cl)C(=O)c1c(nccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cn1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C17H10Cl3N3O2/c18-10-3-5-14(13(19)8-10)25-15-6-4-11(9-22-15)23-17(24)12-2-1-7-21-16(12)20/h1-9H,(H,23,24)
• InChIKey: FNHMFOIACDVCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[6-(2,4-dichlorophenoxy)pyridin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-[6-(2,4-dichlorophenoxy)pyridin-3-yl]pyridine-3-carboxamide
• 别名: N3-[6-(2,4-dichlorophenoxy)-3-pyridyl]-2-chloronicotinamide

登记号

• MDL号: MFCD00113897
• PubChem SID: 162043888
• PubChem CID: 2774720

理论计算性质

• Acid pKa: 10.022607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7568135
• LogD (pH = 7.4): 4.7558575
• Log P: 4.7568417
• 摩尔折射率: 99.3077 cm^3
• 极化性: 37.268776 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true