N-(3-acetylphenyl)-2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 215072
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)CC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)CC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H26N2O4/c1-14-19-12-21(28-4)20(27-3)11-17(19)8-9-24(14)13-22(26)23-18-7-5-6-16(10-18)15(2)25/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,26)
• InChIKey: IABIQIIFCBYRRU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270982
• PubChem CID: 16405715

理论计算性质

• 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
• Acid pKa: 13.215429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1906934
• LogD (pH = 7.4): 2.519382
• Log P: 2.5256963
• 摩尔折射率: 110.0202 cm^3
• 极化性: 41.65461 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds