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

• ChemBase编号: 220215
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H27NO7/c1-14-17-10-22(31-4)23(32-5)12-19(17)33-25(28)18(14)11-24(27)26-7-6-15-8-20(29-2)21(30-3)9-16(15)13-26/h8-10,12H,6-7,11,13H2,1-5H3
• InChIKey: RJOYFUAGCNZYKF-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]-6,7-dimethoxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6,7-dimethoxy-4-methylchromen-2-one

登记号

• PubChem SID: 164276125
• PubChem CID: 17572042

理论计算性质

• Acid pKa: 14.696904
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3767176
• LogD (pH = 7.4): 2.3767176
• Log P: 2.3767178
• 摩尔折射率: 121.8447 cm^3
• 极化性: 46.92323 Å^3
• 极化表面积: 83.53 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