methyl 6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1H,2H,3H,4H,6H,7H,8H,9H,10H-piperazino[1,2-a]quinoline-5-carboxylate

• ChemBase编号: 216393
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C1(=C2N(C3=C(C1c1cc(O)ccc1)C(=O)CC(C3)(C)C)CCNC2=O)C(=O)OC
• Canonical SMILES: COC(=O)C1=C2C(=O)NCCN2C2=C(C1c1cccc(c1)O)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C22H24N2O5/c1-22(2)10-14-17(15(26)11-22)16(12-5-4-6-13(25)9-12)18(21(28)29-3)19-20(27)23-7-8-24(14)19/h4-6,9,16,25H,7-8,10-11H2,1-3H3,(H,23,27)
• InChIKey: PHVOCIXYBIQQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1H,2H,3H,4H,6H,7H,8H,9H,10H-piperazino[1,2-a]quinoline-5-carboxylate
• IUPAC传统名: methyl 6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1H,2H,3H,6H,8H,10H-piperazino[1,2-a]quinoline-5-carboxylate

登记号

• PubChem SID: 164272303
• PubChem CID: 6462555

理论计算性质

• Acid pKa: 9.42387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4777994
• LogD (pH = 7.4): 1.4739141
• Log P: 1.477983
• 摩尔折射率: 108.9051 cm^3
• 极化性: 40.942657 Å^3
• 极化表面积: 95.94 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: Derivatives & analogs of Natural Compounds