5-(benzyloxy)-1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 226165
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: n1(cc(c(=O)cc1C)OCc1ccccc1)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1cc(OCc2ccccc2)c(=O)cc1C
• InChI: InChI=1S/C26H28N2O5/c1-18-11-22(29)25(33-17-19-7-5-4-6-8-19)15-28(18)16-26(30)27-10-9-20-12-23(31-2)24(32-3)13-21(20)14-27/h4-8,11-13,15H,9-10,14,16-17H2,1-3H3
• InChIKey: IUYIBVSZFOXKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzyloxy)-1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-(benzyloxy)-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylpyridin-4-one

登记号

• PubChem SID: 164282075
• PubChem CID: 71692134

理论计算性质

• Log P: 3.0167603
• 摩尔折射率: 128.6102 cm^3
• 极化性: 48.220707 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.365501
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0167603
• LogD (pH = 7.4): 3.0167603

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds