ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase编号: 225641
• 分子式: C22H23NO8
• 平均质量: 429.41992
• 单一同位素质量: 429.1423667
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)C(c1c(c(=O)cc(o1)CO)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1cc2ccc(cc2n(c1=O)C)OC)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C22H23NO8/c1-4-30-19(26)10-15(21-20(27)18(25)9-14(11-24)31-21)16-7-12-5-6-13(29-3)8-17(12)23(2)22(16)28/h5-9,15,24,27H,4,10-11H2,1-3H3
• InChIKey: QLRREDOGNDXOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC传统名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate

登记号

• PubChem SID: 164281551
• PubChem CID: 71753421

理论计算性质

• Acid pKa: -10.415792
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7238312
• LogD (pH = 7.4): -1.7149774
• Log P: -4.5000024
• 摩尔折射率: 114.0757 cm^3
• 极化性: 42.425392 Å^3
• 极化表面积: 122.6 Å^2
• 可自由旋转的化学键: 8
• 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