ethyl (5E)-5-(hydroxyimino)-2,4,7,7-tetramethyl-5,6,7,8-tetrahydroquinoline-3-carboxylate

• ChemBase编号: 184691
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(c(c2c(nc1C)CC(C/C/2=N\O)(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1C)/C(=N/O)/CC(C2)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-6-21-15(19)13-9(2)14-11(17-10(13)3)7-16(4,5)8-12(14)18-20/h20H,6-8H2,1-5H3/b18-12+
• InChIKey: QZADYVKCOXLBRV-LDADJPATSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (5E)-5-(hydroxyimino)-2,4,7,7-tetramethyl-5,6,7,8-tetrahydroquinoline-3-carboxylate
• IUPAC传统名: ethyl (5E)-5-(hydroxyimino)-2,4,7,7-tetramethyl-6,8-dihydroquinoline-3-carboxylate

登记号

• PubChem SID: 164240601
• PubChem CID: 5344000

理论计算性质

• Acid pKa: 10.214515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3660402
• LogD (pH = 7.4): 2.5355372
• Log P: 2.5389907
• 摩尔折射率: 80.998 cm^3
• 极化性: 30.885818 Å^3
• 极化表面积: 71.78 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