ethyl (5E)-5-[(4-methoxyphenyl)imino]-2-methyl-5H-indeno[1,2-b]pyridine-3-carboxylate

• ChemBase编号: 184742
• 分子式: C23H20N2O3
• 平均质量: 372.4165
• 单一同位素质量: 372.14739251
• SMILES: c12/C(=N/c3ccc(cc3)OC)/c3c(c1nc(c(c2)C(=O)OCC)C)cccc3
• Canonical SMILES: CCOC(=O)c1cc2/C(=N/c3ccc(cc3)OC)/c3c(c2nc1C)cccc3
• InChI: InChI=1S/C23H20N2O3/c1-4-28-23(26)19-13-20-21(24-14(19)2)17-7-5-6-8-18(17)22(20)25-15-9-11-16(27-3)12-10-15/h5-13H,4H2,1-3H3/b25-22+
• InChIKey: KEUSMQAKEPJVQC-YYDJUVGSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (5E)-5-[(4-methoxyphenyl)imino]-2-methyl-5H-indeno[1,2-b]pyridine-3-carboxylate
• IUPAC传统名: ethyl (5E)-5-[(4-methoxyphenyl)imino]-2-methylindeno[1,2-b]pyridine-3-carboxylate

登记号

• PubChem SID: 164240652
• PubChem CID: 1070618

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.769798
• LogD (pH = 7.4): 4.7704897
• Log P: 4.7704988
• 摩尔折射率: 109.757 cm^3
• 极化性: 42.33665 Å^3
• 极化表面积: 60.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds