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

• ChemBase编号: 224126
• 分子式: C27H29N3O7
• 平均质量: 507.53506
• 单一同位素质量: 507.20055028
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H29N3O7/c1-17(31)28-20-4-6-21(7-5-20)29-27(33)16-37-26-15-36-22(12-23(26)32)14-30-9-8-18-10-24(34-2)25(35-3)11-19(18)13-30/h4-7,10-12,15H,8-9,13-14,16H2,1-3H3,(H,28,31)(H,29,33)
• InChIKey: JXYYVGUKGJEDBY-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)-N-(4-acetamidophenyl)acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(4-acetamidophenyl)acetamide

登记号

• PubChem SID: 164280036
• PubChem CID: 51052113

理论计算性质

• Acid pKa: 12.605135
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.4803321
• LogD (pH = 7.4): 1.9106196
• Log P: 1.9201065
• 摩尔折射率: 141.8172 cm^3
• 极化性: 52.297115 Å^3
• 极化表面积: 115.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds