N-(4-methoxyphenyl)-2-(2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

• ChemBase编号: 192789
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(CC(=O)Nc2ccc(cc2)OC)c2c(CC1(C)C)cccc2)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC1c2ccccc2CC(N1C)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2)14-15-7-5-6-8-18(15)19(23(21)3)13-20(24)22-16-9-11-17(25-4)12-10-16/h5-12,19H,13-14H2,1-4H3,(H,22,24)
• InChIKey: OTNUDQOBBSOGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-2-(2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
• IUPAC传统名: N-(4-methoxyphenyl)-2-(2,3,3-trimethyl-1,4-dihydroisoquinolin-1-yl)acetamide

登记号

• PubChem SID: 164248699
• PubChem CID: 3815685

理论计算性质

• Acid pKa: 14.6855755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2597811
• LogD (pH = 7.4): 3.02101
• Log P: 3.7030766
• 摩尔折射率: 102.162 cm^3
• 极化性: 39.097103 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds