2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-N-(2-methylphenyl)acetamide hydrochloride

• ChemBase编号: 181344
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: C\1(=C\C(=O)Nc2c(C)cccc2)/c2c(cc(c(c2)OC)OC)CC(N1)(C)C.Cl
• Canonical SMILES: COc1cc2/C(=C/C(=O)Nc3ccccc3C)/NC(Cc2cc1OC)(C)C.Cl
• InChI: InChI=1S/C22H26N2O3.ClH/c1-14-8-6-7-9-17(14)23-21(25)12-18-16-11-20(27-5)19(26-4)10-15(16)13-22(2,3)24-18;/h6-12,24H,13H2,1-5H3,(H,23,25);1H/b18-12-
• InChIKey: XFOXQRWWXMUOPS-UWRQUICRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-N-(2-methylphenyl)acetamide hydrochloride
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-N-(2-methylphenyl)acetamide hydrochloride

登记号

• PubChem SID: 164237254
• PubChem CID: 18529777

理论计算性质

• Acid pKa: 14.486954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5433965
• LogD (pH = 7.4): 3.5473096
• Log P: 3.5473597
• 摩尔折射率: 109.9958 cm^3
• 极化性: 40.966816 Å^3
• 极化表面积: 59.59 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds