N-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-methylphenyl)acetamide

• ChemBase编号: 78705
• 分子式: C16H14Cl2N2O2
• 平均质量: 337.20056
• 单一同位素质量: 336.04323306
• SMILES: N(=C\c1cc(cc(c1O)Cl)Cl)/c1c(ccc(c1)NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)/N=C/c1cc(Cl)cc(c1O)Cl)C
• InChI: InChI=1S/C16H14Cl2N2O2/c1-9-3-4-13(20-10(2)21)7-15(9)19-8-11-5-12(17)6-14(18)16(11)22/h3-8,22H,1-2H3,(H,20,21)
• InChIKey: HGGQYWJHZUQETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-methylphenyl)acetamide
• IUPAC传统名: N-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-methylphenyl)acetamide
• 别名: N1-{3-[(3,5-dichloro-2-hydroxybenzylidene)amino]-4-methylphenyl}acetamide

登记号

• MDL号: MFCD00115411
• PubChem SID: 162043468
• PubChem CID: 44717118

理论计算性质

• Acid pKa: 6.8207216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.483031
• LogD (pH = 7.4): 3.8350809
• Log P: 4.5031624
• 摩尔折射率: 92.8823 cm^3
• 极化性: 33.497677 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true