3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 220418
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H27NO6/c1-15-19-6-5-18(29-2)13-21(19)32-25(28)20(15)7-8-24(27)26-10-9-16-11-22(30-3)23(31-4)12-17(16)14-26/h5-6,11-13H,7-10,14H2,1-4H3
• InChIKey: PHAHQPQJXCESFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276328
• PubChem CID: 17572230

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.978957
• LogD (pH = 7.4): 2.9789577
• Log P: 2.9789577
• 摩尔折射率: 119.9825 cm^3
• 极化性: 46.224648 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6
• 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