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

• ChemBase编号: 225422
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)OCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H27NO7/c1-30-23-10-19-8-9-27(13-20(19)11-24(23)31-2)14-21-12-22(28)25(16-32-21)33-17-26(29)34-15-18-6-4-3-5-7-18/h3-7,10-12,16H,8-9,13-15,17H2,1-2H3
• InChIKey: SRLYBBVDCZCUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 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: benzyl 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)acetate

登记号

• PubChem SID: 164281332
• PubChem CID: 56763624

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.678687
• LogD (pH = 7.4): 3.1089773
• Log P: 3.1184614
• 摩尔折射率: 128.0586 cm^3
• 极化性: 48.80026 Å^3
• 极化表面积: 83.53 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