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

• ChemBase编号: 222909
• 分子式: C27H28N2O7
• 平均质量: 492.52042
• 单一同位素质量: 492.18965125
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H28N2O7/c1-17(30)28-21-6-4-18(5-7-21)24(32)15-36-27-16-35-22(12-23(27)31)14-29-9-8-19-10-25(33-2)26(34-3)11-20(19)13-29/h4-7,10-12,16H,8-9,13-15H2,1-3H3,(H,28,30)
• InChIKey: JACKVDUJGBRGAA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278819
• PubChem CID: 45490561

理论计算性质

• Acid pKa: 13.735701
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.1097472
• LogD (pH = 7.4): 2.2381346
• Log P: 2.2400436
• 摩尔折射率: 137.357 cm^3
• 极化性: 51.13869 Å^3
• 极化表面积: 103.4 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