methyl 2-{[1-oxo-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroisoquinolin-4-yl]formamido}acetate

• ChemBase编号: 228031
• 分子式: C22H22N2O7
• 平均质量: 426.41928
• 单一同位素质量: 426.14270105
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NCC(=O)OC)cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(c2cc(OC)c(c(c2)OC)OC)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O7/c1-28-17-9-13(10-18(29-2)20(17)31-4)24-12-16(21(26)23-11-19(25)30-3)14-7-5-6-8-15(14)22(24)27/h5-10,12H,11H2,1-4H3,(H,23,26)
• InChIKey: ZQWDGKCRBBSXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-oxo-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroisoquinolin-4-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinolin-4-yl]formamido}acetate

登记号

• PubChem SID: 164283941
• PubChem CID: 71755150

理论计算性质

• Acid pKa: 11.934531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2645459
• LogD (pH = 7.4): 1.2645372
• Log P: 1.2645484
• 摩尔折射率: 111.0715 cm^3
• 极化性: 42.678852 Å^3
• 极化表面积: 103.4 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