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

• ChemBase编号: 78734
• 分子式: C18H17Cl2NO4
• 平均质量: 382.23788
• 单一同位素质量: 381.05346339
• SMILES: N(=C\c1cc(cc(c1O)Cl)Cl)/c1c(ccc(c1)CCC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CCc1ccc(c(c1)/N=C/c1cc(Cl)cc(c1O)Cl)O
• InChI: InChI=1S/C18H17Cl2NO4/c1-2-25-17(23)6-4-11-3-5-16(22)15(7-11)21-10-12-8-13(19)9-14(20)18(12)24/h3,5,7-10,22,24H,2,4,6H2,1H3
• InChIKey: VMDBHEUZCAPPJK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00115635
• PubChem SID: 162043497
• PubChem CID: 44118871

理论计算性质

• Acid pKa: 6.8008757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.012421
• LogD (pH = 7.4): 4.3054304
• Log P: 5.0334845
• 摩尔折射率: 100.3853 cm^3
• 极化性: 37.462986 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false