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

• ChemBase编号: 224154
• 分子式: C27H30N2O7
• 平均质量: 494.5363
• 单一同位素质量: 494.20530131
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H30N2O7/c1-32-21-6-4-18(5-7-21)13-28-27(31)17-36-26-16-35-22(12-23(26)30)15-29-9-8-19-10-24(33-2)25(34-3)11-20(19)14-29/h4-7,10-12,16H,8-9,13-15,17H2,1-3H3,(H,28,31)
• InChIKey: DDTKWPMTVSPMHO-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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164280064
• PubChem CID: 51052140

理论计算性质

• Acid pKa: 13.884818
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7918552
• LogD (pH = 7.4): 2.2221453
• Log P: 2.2316296
• 摩尔折射率: 136.4716 cm^3
• 极化性: 51.768673 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 10
• 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