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

• ChemBase编号: 222921
• 分子式: C22H27NO7
• 平均质量: 417.45228
• 单一同位素质量: 417.17875221
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)OC(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H27NO7/c1-14(2)30-22(25)13-29-21-12-28-17(9-18(21)24)11-23-6-5-15-7-19(26-3)20(27-4)8-16(15)10-23/h7-9,12,14H,5-6,10-11,13H2,1-4H3
• InChIKey: NRKHMDODICIOTG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278831
• PubChem CID: 45490571

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.727597
• LogD (pH = 7.4): 2.157887
• Log P: 2.1673713
• 摩尔折射率: 112.6134 cm^3
• 极化性: 42.92129 Å^3
• 极化表面积: 83.53 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