3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5-hydroxy-4,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 219853
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C24H25NO6/c1-13-7-18(26)23-14(2)17(24(28)31-21(23)8-13)11-22(27)25-6-5-15-9-19(29-3)20(30-4)10-16(15)12-25/h7-10,26H,5-6,11-12H2,1-4H3
• InChIKey: XRPVGDKAMMZURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5-hydroxy-4,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-hydroxy-4,7-dimethylchromen-2-one

登记号

• PubChem SID: 164275763
• PubChem CID: 17571734

理论计算性质

• Acid pKa: 7.6612988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.89895
• LogD (pH = 7.4): 2.7137008
• Log P: 2.9019163
• 摩尔折射率: 115.9404 cm^3
• 极化性: 44.24339 Å^3
• 极化表面积: 85.3 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: Derivatives & analogs of Natural Compounds