6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 219358
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1Cc3c(cc(c(c3)OC)OC)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C27H27NO6/c1-14-13-33-25-16(3)26-20(10-19(14)25)15(2)21(27(30)34-26)11-24(29)28-7-6-17-8-22(31-4)23(32-5)9-18(17)12-28/h8-10,13H,6-7,11-12H2,1-5H3
• InChIKey: BKGZUMLZQCGKBK-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]-3,5,9-trimethyl-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]-3,5,9-trimethylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164275268
• PubChem CID: 16409265

理论计算性质

• Acid pKa: 14.690765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8780262
• LogD (pH = 7.4): 3.8780265
• Log P: 3.8780265
• 摩尔折射率: 127.8418 cm^3
• 极化性: 49.75678 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