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

• ChemBase编号: 224734
• 分子式: C24H23ClN2O5
• 平均质量: 454.90282
• 单一同位素质量: 454.12954953
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(=O)c(c[nH]1)OCc1c(Cl)cccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1[nH]cc(c(=O)c1)OCc1ccccc1Cl
• InChI: InChI=1S/C24H23ClN2O5/c1-30-21-9-15-7-8-27(13-17(15)10-22(21)31-2)24(29)19-11-20(28)23(12-26-19)32-14-16-5-3-4-6-18(16)25/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,26,28)
• InChIKey: VJMYFBDYIZWPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methoxy]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[(2-chlorophenyl)methoxy]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-4-one

登记号

• PubChem SID: 164280644
• PubChem CID: 52905257

理论计算性质

• Acid pKa: 7.386512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1797798
• LogD (pH = 7.4): 2.898166
• Log P: 3.1853275
• 摩尔折射率: 123.5219 cm^3
• 极化性: 46.438686 Å^3
• 极化表面积: 77.1 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