4-ethyl-6-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]benzene-1,3-diol

• ChemBase编号: 183809
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: c1(/C(=C\c2nc3c(cc2)cccc3)/O)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(/C(=C\c2ccc3c(n2)cccc3)/O)c(cc1O)O
• InChI: InChI=1S/C19H17NO3/c1-2-12-9-15(19(23)11-17(12)21)18(22)10-14-8-7-13-5-3-4-6-16(13)20-14/h3-11,21-23H,2H2,1H3/b18-10+
• InChIKey: CSMLOQOMPLQKDF-VCHYOVAHSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]benzene-1,3-diol
• IUPAC传统名: 4-ethyl-6-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]benzene-1,3-diol

登记号

• PubChem SID: 164239719
• PubChem CID: 5907882

理论计算性质

• LogD (pH = 5.5): 4.297673
• LogD (pH = 7.4): 4.282179
• Log P: 4.301715
• 摩尔折射率: 90.4833 cm^3
• 极化性: 35.577484 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.740962
• 质子受体: 4
• 质子供体: 3

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds