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

• ChemBase编号: 215028
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: C\1(=C\C(=O)c2cnccc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(c1cccnc1)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H14N2O3/c20-15(12-2-1-4-18-9-12)8-14-13-7-17-16(21-10-22-17)6-11(13)3-5-19-14/h1-2,4,6-9,19H,3,5,10H2/b14-8-
• InChIKey: GMYBQEIFTIFBGP-ZSOIEALJSA-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(pyridin-3-yl)ethanone

登记号

• PubChem SID: 164270938
• PubChem CID: 16405677

理论计算性质

• Acid pKa: 16.79825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3609403
• LogD (pH = 7.4): 1.3774142
• Log P: 1.3776275
• 摩尔折射率: 82.121 cm^3
• 极化性: 30.90902 Å^3
• 极化表面积: 60.45 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