2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-phenylethan-1-one

• ChemBase编号: 201579
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C\1(=C\C(=O)c2ccccc2)/c2c(cc(c(c2)OC)OC)CC(N1)(C)C
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3ccccc3)/NC(Cc2cc1OC)(C)C
• InChI: InChI=1S/C21H23NO3/c1-21(2)13-15-10-19(24-3)20(25-4)11-16(15)17(22-21)12-18(23)14-8-6-5-7-9-14/h5-12,22H,13H2,1-4H3/b17-12-
• InChIKey: WXLREWHGXSMZSX-ATVHPVEESA-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]-1-phenylethan-1-one
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone

登记号

• PubChem SID: 164257489
• PubChem CID: 5573665

理论计算性质

• Acid pKa: 17.363417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3306892
• LogD (pH = 7.4): 3.3535757
• Log P: 3.3538756
• 摩尔折射率: 100.4944 cm^3
• 极化性: 38.06039 Å^3
• 极化表面积: 47.56 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