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

• ChemBase编号: 224820
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(=O)c(co1)OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C18H19NO6/c1-22-14-6-11-4-5-19(9-12(11)7-15(14)23-2)18(21)16-8-13(20)17(24-3)10-25-16/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: NJAOZSDWPAXNLT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280730
• PubChem CID: 52905346

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1742371
• LogD (pH = 7.4): 1.1742377
• Log P: 1.1742377
• 摩尔折射率: 92.4236 cm^3
• 极化性: 34.562607 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 4
• 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