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

• ChemBase编号: 213081
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: C\1(=C\C(=O)c2cc(c(cc2)OCC)OC)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C(=O)/C=C/1\NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C22H25NO5/c1-5-28-19-7-6-15(11-20(19)25-2)18(24)13-17-16-12-22(27-4)21(26-3)10-14(16)8-9-23-17/h6-7,10-13,23H,5,8-9H2,1-4H3/b17-13-
• InChIKey: ATUDJUAFRDKTND-LGMDPLHJSA-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-(4-ethoxy-3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(4-ethoxy-3-methoxyphenyl)ethanone

登记号

• PubChem SID: 164268991
• PubChem CID: 6236050

理论计算性质

• Acid pKa: 17.434507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.681245
• LogD (pH = 7.4): 2.6979718
• Log P: 2.6981893
• 摩尔折射率: 109.1124 cm^3
• 极化性: 41.255333 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds