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

• ChemBase编号: 224323
• 分子式: C24H26N2O7
• 平均质量: 454.47244
• 单一同位素质量: 454.17400118
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCc1occc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NCc1ccco1
• InChI: InChI=1S/C24H26N2O7/c1-29-21-8-16-5-6-26(12-17(16)9-22(21)30-2)13-19-10-20(27)23(14-32-19)33-15-24(28)25-11-18-4-3-7-31-18/h3-4,7-10,14H,5-6,11-13,15H2,1-2H3,(H,25,28)
• InChIKey: DLGXDPNSCXLNRF-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-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(furan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164280233
• PubChem CID: 51052294

理论计算性质

• Acid pKa: 12.398539
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0097731
• LogD (pH = 7.4): 1.4400593
• Log P: 1.4495475
• 摩尔折射率: 122.3993 cm^3
• 极化性: 46.150692 Å^3
• 极化表面积: 99.47 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