methyl 2-({2-[2-(4-methoxyphenyl)ethyl]-1-oxo-1,2-dihydroisoquinolin-4-yl}formamido)acetate

• ChemBase编号: 227741
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(CCc2ccc(cc2)OC)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O5/c1-28-16-9-7-15(8-10-16)11-12-24-14-19(21(26)23-13-20(25)29-2)17-5-3-4-6-18(17)22(24)27/h3-10,14H,11-13H2,1-2H3,(H,23,26)
• InChIKey: WJXFENSCQWTWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[2-(4-methoxyphenyl)ethyl]-1-oxo-1,2-dihydroisoquinolin-4-yl}formamido)acetate
• IUPAC传统名: methyl 2-({2-[2-(4-methoxyphenyl)ethyl]-1-oxoisoquinolin-4-yl}formamido)acetate

登记号

• PubChem SID: 164283651
• PubChem CID: 71754861

理论计算性质

• Acid pKa: 12.427578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9350613
• LogD (pH = 7.4): 1.9350632
• Log P: 1.9350668
• 摩尔折射率: 107.7351 cm^3
• 极化性: 41.091526 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 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