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

• ChemBase编号: 224118
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)N
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)N
• InChI: InChI=1S/C19H22N2O6/c1-24-16-5-12-3-4-21(8-13(12)6-17(16)25-2)9-14-7-15(22)18(10-26-14)27-11-19(20)23/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,20,23)
• InChIKey: HJEOOXLLVHOMCS-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)acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)acetamide

登记号

• PubChem SID: 164280028
• PubChem CID: 51052105

理论计算性质

• Acid pKa: 15.187878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0013773458
• LogD (pH = 7.4): 0.43166742
• Log P: 0.44115165
• 摩尔折射率: 100.4991 cm^3
• 极化性: 37.85048 Å^3
• 极化表面积: 100.32 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