1-(5,6-dihydro-1,4-dioxin-2-yl)-2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one

• ChemBase编号: 215339
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: C\1(=C\C(=O)C2=COCCO2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)C3=COCCO3)/NCCc2cc1OC
• InChI: InChI=1S/C17H19NO5/c1-20-15-7-11-3-4-18-13(12(11)8-16(15)21-2)9-14(19)17-10-22-5-6-23-17/h7-10,18H,3-6H2,1-2H3/b13-9-
• InChIKey: HVZMZBSBRZXKRX-LCYFTJDESA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dihydro-1,4-dioxin-2-yl)-2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one
• IUPAC传统名: 1-(5,6-dihydro-1,4-dioxin-2-yl)-2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]ethanone

登记号

• PubChem SID: 164271249
• PubChem CID: 16405942

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9287185
• LogD (pH = 7.4): 0.93340296
• Log P: 0.93346304
• 摩尔折射率: 87.2976 cm^3
• 极化性: 32.612602 Å^3
• 极化表面积: 66.02 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: Derivatives & analogs of Natural Compounds