5-(benzyloxy)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4H-pyran-4-one

• ChemBase编号: 224711
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(=O)c(co1)OCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1occ(c(=O)c1)OCc1ccccc1
• InChI: InChI=1S/C24H23NO6/c1-28-20-10-17-8-9-25(13-18(17)11-21(20)29-2)24(27)22-12-19(26)23(15-31-22)30-14-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3
• InChIKey: KXNIAKMHNWUKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzyloxy)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4H-pyran-4-one
• IUPAC传统名: 5-(benzyloxy)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one

登记号

• PubChem SID: 164280621
• PubChem CID: 52905227

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8987103
• LogD (pH = 7.4): 2.8987107
• Log P: 2.8987107
• 摩尔折射率: 117.0362 cm^3
• 极化性: 44.106342 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6
• 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