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

• ChemBase编号: 214979
• 分子式: C19H15NO5
• 平均质量: 337.3261
• 单一同位素质量: 337.09502259
• SMILES: C\1(=C\C(=O)c2cc3c(OCO3)cc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H15NO5/c21-15(12-1-2-16-17(6-12)23-9-22-16)8-14-13-7-19-18(24-10-25-19)5-11(13)3-4-20-14/h1-2,5-8,20H,3-4,9-10H2/b14-8-
• InChIKey: NHDRMEAUHLHLNK-ZSOIEALJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270889
• PubChem CID: 16405637

理论计算性质

• Acid pKa: 17.352438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.204632
• LogD (pH = 7.4): 2.2183554
• Log P: 2.2185333
• 摩尔折射率: 90.0448 cm^3
• 极化性: 34.2927 Å^3
• 极化表面积: 66.02 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