8-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-hydroxy-3,4-dimethyl-2H-chromen-2-one

• ChemBase编号: 227662
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12c(CN3Cc4c(cc(c(c4)OC)OC)CC3)c(ccc2c(c(c(=O)o1)C)C)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C23H25NO5/c1-13-14(2)23(26)29-22-17(13)5-6-19(25)18(22)12-24-8-7-15-9-20(27-3)21(28-4)10-16(15)11-24/h5-6,9-10,25H,7-8,11-12H2,1-4H3
• InChIKey: HWIRARWBCYMOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-hydroxy-3,4-dimethyl-2H-chromen-2-one
• IUPAC传统名: 8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxy-3,4-dimethylchromen-2-one

登记号

• PubChem SID: 164283572
• PubChem CID: 71754786

理论计算性质

• Acid pKa: 6.5731544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5020527
• LogD (pH = 7.4): 2.4780424
• Log P: 2.438211
• 摩尔折射率: 111.5599 cm^3
• 极化性: 42.69406 Å^3
• 极化表面积: 68.23 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