2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(3-methoxyphenyl)acetamide

• ChemBase编号: 224112
• 分子式: C26H28N2O7
• 平均质量: 480.50972
• 单一同位素质量: 480.18965125
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H28N2O7/c1-31-20-6-4-5-19(11-20)27-26(30)16-35-25-15-34-21(12-22(25)29)14-28-8-7-17-9-23(32-2)24(33-3)10-18(17)13-28/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H,27,30)
• InChIKey: BPQAKDQFQMUWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(3-methoxyphenyl)acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(3-methoxyphenyl)acetamide

登记号

• PubChem SID: 164280022
• PubChem CID: 51052101

理论计算性质

• Acid pKa: 12.41808
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0849504
• LogD (pH = 7.4): 2.5152366
• Log P: 2.524725
• 摩尔折射率: 133.4174 cm^3
• 极化性: 49.923927 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 9
• 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