4-[(E)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethenyl]-N,N-dimethylaniline hydrochloride

• ChemBase编号: 193008
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c12C(=NCCc2cc(c(c1)OC)OC)/C=C/c1ccc(N(C)C)cc1.Cl
• Canonical SMILES: COc1cc2C(=NCCc2cc1OC)/C=C/c1ccc(cc1)N(C)C.Cl
• InChI: InChI=1S/C21H24N2O2.ClH/c1-23(2)17-8-5-15(6-9-17)7-10-19-18-14-21(25-4)20(24-3)13-16(18)11-12-22-19;/h5-10,13-14H,11-12H2,1-4H3;1H/b10-7+
• InChIKey: COGHLIXMBKKORJ-HCUGZAAXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethenyl]-N,N-dimethylaniline hydrochloride
• IUPAC传统名: 4-[(E)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethenyl]-N,N-dimethylaniline hydrochloride

登记号

• PubChem SID: 164248918
• PubChem CID: 52993763

理论计算性质

• LogD (pH = 7.4): 3.8850937
• Log P: 3.9592528
• 摩尔折射率: 104.4954 cm^3
• 极化性: 38.74059 Å^3
• 极化表面积: 34.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7386284

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds