6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 220526
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H25NO6/c1-14-13-32-21-11-22-19(9-18(14)21)15(2)20(26(29)33-22)10-25(28)27-6-5-16-7-23(30-3)24(31-4)8-17(16)12-27/h7-9,11,13H,5-6,10,12H2,1-4H3
• InChIKey: CRHMDUVESHPJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164276436
• PubChem CID: 17572326

理论计算性质

• Acid pKa: 14.69228
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.364605
• LogD (pH = 7.4): 3.364605
• Log P: 3.364605
• 摩尔折射率: 122.8006 cm^3
• 极化性: 47.991756 Å^3
• 极化表面积: 78.21 Å^2
• 可自由旋转的化学键: 4
• 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