4-[4-(4-methoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]benzoic acid

• ChemBase编号: 181715
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: C12=C(N(C(=O)CC1c1ccc(cc1)OC)c1ccc(C(=O)O)cc1)CCCC2=O
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H21NO5/c1-29-17-11-7-14(8-12-17)18-13-21(26)24(19-3-2-4-20(25)22(18)19)16-9-5-15(6-10-16)23(27)28/h5-12,18H,2-4,13H2,1H3,(H,27,28)
• InChIKey: UEQZDZDZTHOFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]benzoic acid
• IUPAC传统名: 4-[4-(4-methoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

登记号

• PubChem SID: 164237625
• PubChem CID: 3845976

理论计算性质

• Acid pKa: 4.1061163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4231832
• LogD (pH = 7.4): -0.26399416
• Log P: 2.83109
• 摩尔折射率: 108.1064 cm^3
• 极化性: 40.917503 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4
• 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