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

• ChemBase编号: 224278
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H30N2O6/c1-32-24-12-20-9-11-29(15-21(20)13-25(24)33-2)16-22-14-23(30)26(17-34-22)35-18-27(31)28-10-8-19-6-4-3-5-7-19/h3-7,12-14,17H,8-11,15-16,18H2,1-2H3,(H,28,31)
• InChIKey: WANOHEHCHYXAKT-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-(2-phenylethyl)acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(2-phenylethyl)acetamide

登记号

• PubChem SID: 164280188
• PubChem CID: 51052257

理论计算性质

• Acid pKa: 14.973905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2381878
• LogD (pH = 7.4): 2.6684778
• Log P: 2.677962
• 摩尔折射率: 134.7634 cm^3
• 极化性: 51.078278 Å^3
• 极化表面积: 86.33 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