2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

• ChemBase编号: 183211
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c1(c(c2c(nc1C)CC(CC2=O)(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(c1ccccc1)c(c(n2)C)C(=O)O
• InChI: InChI=1S/C19H19NO3/c1-11-15(18(22)23)16(12-7-5-4-6-8-12)17-13(20-11)9-19(2,3)10-14(17)21/h4-8H,9-10H2,1-3H3,(H,22,23)
• InChIKey: JZLMPSDKOSFIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• IUPAC传统名: 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 164239121
• PubChem CID: 778088

理论计算性质

• Acid pKa: 2.2177155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9406082
• LogD (pH = 7.4): -0.40997416
• Log P: 1.8261569
• 摩尔折射率: 87.7536 cm^3
• 极化性: 34.85171 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 2
• 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