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

• ChemBase编号: 220388
• 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(c2C)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C25H27NO6/c1-14-18-6-7-20(29-3)15(2)24(18)32-25(28)19(14)12-23(27)26-9-8-16-10-21(30-4)22(31-5)11-17(16)13-26/h6-7,10-11H,8-9,12-13H2,1-5H3
• InChIKey: KDONVTARWZDYCB-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-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methoxy-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164276298
• PubChem CID: 17572202

理论计算性质

• Acid pKa: 14.706313
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0478103
• LogD (pH = 7.4): 3.0478103
• Log P: 3.0478103
• 摩尔折射率: 120.4227 cm^3
• 极化性: 46.15084 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