methyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

• ChemBase编号: 186409
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)C1N(c2ccc(cc2)C(=O)OC)C(=O)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C26H25NO6/c1-30-20-11-7-16(8-12-20)25-21-15-23(32-3)22(31-2)13-18(21)14-24(28)27(25)19-9-5-17(6-10-19)26(29)33-4/h5-13,15,25H,14H2,1-4H3
• InChIKey: DTPLQTGPGZWYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
• IUPAC传统名: methyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate

登记号

• PubChem SID: 164242319
• PubChem CID: 2881589

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9752927
• LogD (pH = 7.4): 3.9752927
• Log P: 3.9752927
• 摩尔折射率: 123.0111 cm^3
• 极化性: 47.475445 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7
• 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