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

• ChemBase编号: 215774
• 分子式: C18H15NO3
• 平均质量: 293.3166
• 单一同位素质量: 293.10519335
• SMILES: C\1(=C\C(=O)c2ccccc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(c1ccccc1)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C18H15NO3/c20-16(12-4-2-1-3-5-12)10-15-14-9-18-17(21-11-22-18)8-13(14)6-7-19-15/h1-5,8-10,19H,6-7,11H2/b15-10-
• InChIKey: IOIGMBSGOWPJIS-GDNBJRDFSA-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-phenylethan-1-one
• IUPAC传统名: 2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-phenylethanone

登记号

• PubChem SID: 164271684
• PubChem CID: 16406328

理论计算性质

• Acid pKa: 17.349783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5814204
• LogD (pH = 7.4): 2.5951223
• Log P: 2.5953
• 摩尔折射率: 84.2779 cm^3
• 极化性: 31.799088 Å^3
• 极化表面积: 47.56 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