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

• ChemBase编号: 215709
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: C\1(=C\C(=O)c2ccc(cc2)OC)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H17NO4/c1-22-14-4-2-12(3-5-14)17(21)10-16-15-9-19-18(23-11-24-19)8-13(15)6-7-20-16/h2-5,8-10,20H,6-7,11H2,1H3/b16-10-
• InChIKey: APWGJTJGQMBLKX-YBEGLDIGSA-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-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-1-(4-methoxyphenyl)ethanone

登记号

• PubChem SID: 164271619
• PubChem CID: 16406271

理论计算性质

• Acid pKa: 17.530342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4223437
• LogD (pH = 7.4): 2.4374328
• Log P: 2.4376285
• 摩尔折射率: 90.7411 cm^3
• 极化性: 34.320774 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds