2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-[(2,3,5,6-tetramethylphenyl)methoxy]-4H-pyran-4-one

• ChemBase编号: 224138
• 分子式: C28H33NO5
• 平均质量: 463.56532
• 单一同位素质量: 463.23587316
• SMILES: c1(c(c(cc(c1C)C)C)C)COc1c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCc1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C28H33NO5/c1-17-9-18(2)20(4)24(19(17)3)15-34-28-16-33-23(12-25(28)30)14-29-8-7-21-10-26(31-5)27(32-6)11-22(21)13-29/h9-12,16H,7-8,13-15H2,1-6H3
• InChIKey: IRWWBGLKSMLVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-[(2,3,5,6-tetramethylphenyl)methoxy]-4H-pyran-4-one
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[(2,3,5,6-tetramethylphenyl)methoxy]pyran-4-one

登记号

• PubChem SID: 164280048
• PubChem CID: 51052125

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.108495
• LogD (pH = 7.4): 5.5387855
• Log P: 5.5482697
• 摩尔折射率: 137.3697 cm^3
• 极化性: 51.387703 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds