N-(2H-1,3-benzodioxol-5-yl)-2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)acetamide

• ChemBase编号: 224386
• 分子式: C26H26N2O8
• 平均质量: 494.49324
• 单一同位素质量: 494.1689158
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H26N2O8/c1-31-22-7-16-5-6-28(11-17(16)8-23(22)32-2)12-19-10-20(29)25(13-33-19)34-14-26(30)27-18-3-4-21-24(9-18)36-15-35-21/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,27,30)
• InChIKey: GCDPWHSFXWWUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-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: N-(2H-1,3-benzodioxol-5-yl)-2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)acetamide

登记号

• PubChem SID: 164280296
• PubChem CID: 51052340

理论计算性质

• Acid pKa: 12.578538
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.8658553
• LogD (pH = 7.4): 2.2961426
• Log P: 2.3056297
• 摩尔折射率: 132.7211 cm^3
• 极化性: 49.90751 Å^3
• 极化表面积: 104.79 Å^2
• 可自由旋转的化学键: 8
• 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