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

• ChemBase编号: 226703
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(=O)c(cn1C)OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cc(=O)c(cn1C)OC
• InChI: InChI=1S/C19H22N2O5/c1-20-11-18(26-4)15(22)9-14(20)19(23)21-6-5-12-7-16(24-2)17(25-3)8-13(12)10-21/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: UJNZSMNRFDKELS-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-1-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methoxy-1-methylpyridin-4-one

登记号

• PubChem SID: 164282613
• PubChem CID: 71753857

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2398314
• LogD (pH = 7.4): 1.2398574
• Log P: 1.2398578
• 摩尔折射率: 99.3992 cm^3
• 极化性: 36.822735 Å^3
• 极化表面积: 68.31 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