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

• ChemBase编号: 220489
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H25NO6/c1-14-18-6-5-17(28-2)11-20(18)31-24(27)19(14)12-23(26)25-8-7-15-9-21(29-3)22(30-4)10-16(15)13-25/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: UEHHATIMFWFRML-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]-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methoxy-4-methylchromen-2-one

登记号

• PubChem SID: 164276399
• PubChem CID: 17572294

理论计算性质

• Acid pKa: 14.707601
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.534389
• LogD (pH = 7.4): 2.534389
• Log P: 2.534389
• 摩尔折射率: 115.3815 cm^3
• 极化性: 44.38716 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 5
• 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