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

• ChemBase编号: 215108
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: C\1(=C\C(=O)Cc2ccc(cc2)OC)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: COc1ccc(cc1)CC(=O)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H19NO4/c1-23-16-4-2-13(3-5-16)8-15(22)10-18-17-11-20-19(24-12-25-20)9-14(17)6-7-21-18/h2-5,9-11,21H,6-8,12H2,1H3/b18-10-
• InChIKey: XLMJVOOUQUOYBO-ZDLGFXPLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271018
• PubChem CID: 16405746

理论计算性质

• Acid pKa: 15.608959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8388605
• LogD (pH = 7.4): 2.847247
• Log P: 2.847355
• 摩尔折射率: 95.197 cm^3
• 极化性: 36.179607 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 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