2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(furan-2-yl)ethan-1-one

• ChemBase编号: 215329
• 分子式: C16H13NO4
• 平均质量: 283.27872
• 单一同位素质量: 283.0844579
• SMILES: C\1(=C\C(=O)c2occc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(c1ccco1)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C16H13NO4/c18-13(14-2-1-5-19-14)8-12-11-7-16-15(20-9-21-16)6-10(11)3-4-17-12/h1-2,5-8,17H,3-4,9H2/b12-8-
• InChIKey: XUIJXTRSOMNGIL-WQLSENKSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(furan-2-yl)ethan-1-one
• IUPAC传统名: 2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(furan-2-yl)ethanone

登记号

• PubChem SID: 164271239
• PubChem CID: 16405932

理论计算性质

• Acid pKa: 15.575974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6527387
• LogD (pH = 7.4): 1.655511
• Log P: 1.6555465
• 摩尔折射率: 76.6688 cm^3
• 极化性: 28.700638 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 2
• 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