methyl 3-({2-[2-(4-methoxyphenyl)ethyl]-1-oxo-1,2-dihydroisoquinolin-4-yl}formamido)propanoate

• ChemBase编号: 226736
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cn(CCc2ccc(cc2)OC)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H24N2O5/c1-29-17-9-7-16(8-10-17)12-14-25-15-20(22(27)24-13-11-21(26)30-2)18-5-3-4-6-19(18)23(25)28/h3-10,15H,11-14H2,1-2H3,(H,24,27)
• InChIKey: HUBDUTVURWRARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[2-(4-methoxyphenyl)ethyl]-1-oxo-1,2-dihydroisoquinolin-4-yl}formamido)propanoate
• IUPAC传统名: methyl 3-({2-[2-(4-methoxyphenyl)ethyl]-1-oxoisoquinolin-4-yl}formamido)propanoate

登记号

• PubChem SID: 164282646
• PubChem CID: 71753889

理论计算性质

• Acid pKa: 15.033978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1720538
• LogD (pH = 7.4): 2.1720793
• Log P: 2.1720796
• 摩尔折射率: 112.4345 cm^3
• 极化性: 42.928577 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 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