ethyl 2,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate

• ChemBase编号: 182584
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: c1(cc2c(nc1C)CC(CC2=O)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2C(=O)CC(Cc2nc1C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-5-19-14(18)10-6-11-12(16-9(10)2)7-15(3,4)8-13(11)17/h6H,5,7-8H2,1-4H3
• InChIKey: JJJFRADIQYVKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate

登记号

• PubChem SID: 164238494
• PubChem CID: 15851394

理论计算性质

• Acid pKa: 16.979706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0157068
• LogD (pH = 7.4): 2.0160847
• Log P: 2.0160894
• 摩尔折射率: 72.1351 cm^3
• 极化性: 27.839193 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 3
• 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