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

• ChemBase编号: 214919
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: C\1(=C\C(=O)CCc2c[nH]c3c2cccc3)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(/C=C/1\NCCc2c1cc1OCOc1c2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N2O3/c25-16(6-5-15-12-24-19-4-2-1-3-17(15)19)10-20-18-11-22-21(26-13-27-22)9-14(18)7-8-23-20/h1-4,9-12,23-24H,5-8,13H2/b20-10-
• InChIKey: SESGESYAKBHTJC-JMIUGGIZSA-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]-4-(1H-indol-3-yl)butan-2-one
• IUPAC传统名: 1-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-4-(1H-indol-3-yl)butan-2-one

登记号

• PubChem SID: 164270829
• PubChem CID: 16405581

理论计算性质

• Acid pKa: 16.16485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5389524
• LogD (pH = 7.4): 3.548237
• Log P: 3.5483568
• 摩尔折射率: 104.4213 cm^3
• 极化性: 40.715233 Å^3
• 极化表面积: 63.35 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