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

• ChemBase编号: 211140
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C\1(=C\C(=O)c2cc(c(cc2)OC)OC)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/1\NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C21H23NO5/c1-24-18-6-5-14(10-19(18)25-2)17(23)12-16-15-11-21(27-4)20(26-3)9-13(15)7-8-22-16/h5-6,9-12,22H,7-8H2,1-4H3/b16-12-
• InChIKey: XNOMKRUHBZMDKN-VBKFSLOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(3,4-dimethoxyphenyl)ethanone

登记号

• PubChem SID: 164267050
• PubChem CID: 6217042

理论计算性质

• LogD (pH = 5.5): 2.3244138
• LogD (pH = 7.4): 2.3411636
• Log P: 2.3413813
• 摩尔折射率: 104.3638 cm^3
• 极化性: 39.41634 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.43752
• 质子受体: 6
• 质子供体: 1

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds