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

• ChemBase编号: 182329
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: C\1(=C\C(=O)Nc2c(cc(cc2)C)C)/c2c(cc(c(c2)OC)OC)CC(N1)(C)C.Cl
• Canonical SMILES: COc1cc2/C(=C/C(=O)Nc3ccc(cc3C)C)/NC(Cc2cc1OC)(C)C.Cl
• InChI: InChI=1S/C23H28N2O3.ClH/c1-14-7-8-18(15(2)9-14)24-22(26)12-19-17-11-21(28-6)20(27-5)10-16(17)13-23(3,4)25-19;/h7-12,25H,13H2,1-6H3,(H,24,26);1H/b19-12-
• InChIKey: IHJGGSJLJIJMHV-JHMJKTBASA-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-(2,4-dimethylphenyl)acetamide hydrochloride
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-N-(2,4-dimethylphenyl)acetamide hydrochloride

登记号

• PubChem SID: 164238239
• PubChem CID: 18529786

理论计算性质

• Acid pKa: 14.914485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0568104
• LogD (pH = 7.4): 4.060731
• Log P: 4.060781
• 摩尔折射率: 115.037 cm^3
• 极化性: 42.7314 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