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

• ChemBase编号: 224332
• 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)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C27H29N3O7/c1-17(31)28-20-5-4-6-21(11-20)29-27(33)16-37-26-15-36-22(12-23(26)32)14-30-8-7-18-9-24(34-2)25(35-3)10-19(18)13-30/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H,28,31)(H,29,33)
• InChIKey: FAAYPHHOKUNNHH-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-(3-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-(3-acetamidophenyl)acetamide

登记号

• PubChem SID: 164280242
• PubChem CID: 51052299

理论计算性质

• Acid pKa: 12.462954
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.4803321
• LogD (pH = 7.4): 1.9106187
• Log P: 1.9201065
• 摩尔折射率: 141.8172 cm^3
• 极化性: 52.29759 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