N-[1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide

• ChemBase编号: 214354
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)C(NC(=O)c2ccccc2)C(C)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C(C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-15(2)21(24-22(26)16-8-6-5-7-9-16)23(27)25-11-10-17-12-19(28-3)20(29-4)13-18(17)14-25/h5-9,12-13,15,21H,10-11,14H2,1-4H3,(H,24,26)
• InChIKey: WTYPTXUWHKPHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
• IUPAC传统名: N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide

登记号

• PubChem SID: 164270264
• PubChem CID: 4869866

理论计算性质

• Acid pKa: 15.037695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0712333
• LogD (pH = 7.4): 3.0712335
• Log P: 3.0712335
• 摩尔折射率: 112.0714 cm^3
• 极化性: 42.999607 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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