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

• ChemBase编号: 219835
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C25H27NO6/c1-14-18-5-7-20(27)15(2)24(18)32-25(29)19(14)6-8-23(28)26-10-9-16-11-21(30-3)22(31-4)12-17(16)13-26/h5,7,11-12,27H,6,8-10,13H2,1-4H3
• InChIKey: FJRXNDFIUMYNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-7-hydroxy-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164275745
• PubChem CID: 17571720

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3456662
• LogD (pH = 7.4): 3.2859118
• Log P: 3.346485
• 摩尔折射率: 120.5414 cm^3
• 极化性: 46.0804 Å^3
• 极化表面积: 85.3 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