methyl 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]benzoate

• ChemBase编号: 219011
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H22N2O5/c1-25-17-10-13-7-8-22(12-15(13)11-18(17)26-2)20(24)21-16-6-4-5-14(9-16)19(23)27-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,21,24)
• InChIKey: CPDPOFUMWXWRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]benzoate
• IUPAC传统名: methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate

登记号

• PubChem SID: 164274921
• PubChem CID: 4997667

理论计算性质

• Acid pKa: 12.974459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7772589
• LogD (pH = 7.4): 2.7772577
• Log P: 2.7772589
• 摩尔折射率: 102.265 cm^3
• 极化性: 38.36806 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 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