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

• ChemBase编号: 225577
• 分子式: C26H27N3O7
• 平均质量: 493.50848
• 单一同位素质量: 493.18490022
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C26H27N3O7/c1-33-22-9-17-7-8-29(12-18(17)10-23(22)34-2)13-20-11-21(30)24(14-35-20)36-15-25(31)28-19-5-3-16(4-6-19)26(27)32/h3-6,9-11,14H,7-8,12-13,15H2,1-2H3,(H2,27,32)(H,28,31)
• InChIKey: LVPDSLBFTZZNRB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281487
• PubChem CID: 71753362

理论计算性质

• Acid pKa: 12.328483
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.093262
• LogD (pH = 7.4): 1.5235474
• Log P: 1.5330365
• 摩尔折射率: 136.0326 cm^3
• 极化性: 50.262802 Å^3
• 极化表面积: 129.42 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