5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 225716
• 分子式: C23H28N2O7
• 平均质量: 444.47762
• 单一同位素质量: 444.18965125
• SMILES: N1(C(=O)COc2c(=O)cc(oc2)CN2CCOCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1coc(cc1=O)CN1CCOCC1
• InChI: InChI=1S/C23H28N2O7/c1-28-20-9-16-3-4-25(12-17(16)10-21(20)29-2)23(27)15-32-22-14-31-18(11-19(22)26)13-24-5-7-30-8-6-24/h9-11,14H,3-8,12-13,15H2,1-2H3
• InChIKey: HUNZZDMWSKNUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one

登记号

• PubChem SID: 164281626
• PubChem CID: 71753493

理论计算性质

• Acid pKa: 16.530195
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.5636156
• LogD (pH = 7.4): 0.6684882
• Log P: 0.67000335
• 摩尔折射率: 119.367 cm^3
• 极化性: 45.262928 Å^3
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 7
• 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