4-({[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}methyl)benzonitrile

• ChemBase编号: 78754
• 分子式: C15H10Cl2N2O
• 平均质量: 305.1587
• 单一同位素质量: 304.01701831
• SMILES: N#Cc1ccc(cc1)C/N=C/c1c(c(cc(c1)Cl)Cl)O
• Canonical SMILES: N#Cc1ccc(cc1)C/N=C/c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C15H10Cl2N2O/c16-13-5-12(15(20)14(17)6-13)9-19-8-11-3-1-10(7-18)2-4-11/h1-6,9,20H,8H2
• InChIKey: JYSLDSAHXUFBBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111326
• PubChem SID: 162043517
• PubChem CID: 5935551

理论计算性质

• Acid pKa: 6.8706026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3759503
• LogD (pH = 7.4): 3.7751122
• Log P: 4.407179
• 摩尔折射率: 81.5205 cm^3
• 极化性: 30.521233 Å^3
• 极化表面积: 56.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true