3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-N-(3,4-dichlorophenyl)-2,6-difluorobenzamide

• ChemBase编号: 95538
• 分子式: C20H10Cl4F2N2O2
• 平均质量: 490.1144064
• 单一同位素质量: 487.94644473
• SMILES: N(c1cc(c(cc1)Cl)Cl)C(=O)c1c(ccc(c1F)/N=C/c1cc(cc(c1O)Cl)Cl)F
• Canonical SMILES: Clc1cc(/C=N/c2ccc(c(c2F)C(=O)Nc2ccc(c(c2)Cl)Cl)F)c(c(c1)Cl)O
• InChI: InChI=1S/C20H10Cl4F2N2O2/c21-10-5-9(19(29)14(24)6-10)8-27-16-4-3-15(25)17(18(16)26)20(30)28-11-1-2-12(22)13(23)7-11/h1-8,29H,(H,28,30)
• InChIKey: UTYTXJLJWGUBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-N-(3,4-dichlorophenyl)-2,6-difluorobenzamide
• IUPAC传统名: 3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-N-(3,4-dichlorophenyl)-2,6-difluorobenzamide
• 别名: 3-{[(3,5-dichloro-2-hydroxyphenyl)methylene]amino}-N-(3,4-dichlorophenyl)-2,6-difluorobenzamide

登记号

• MDL号: MFCD09998096
• PubChem SID: 162082187
• PubChem CID: 6508912

理论计算性质

• Acid pKa: 6.814899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.317035
• LogD (pH = 7.4): 6.6620984
• Log P: 7.337409
• 摩尔折射率: 118.554 cm^3
• 极化性: 42.821064 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false