8-[(3Z)-hex-3-en-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 424957
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c12NC(=O)CC(c1cc1c(c2)OCO1)CC/C=C\CC
• Canonical SMILES: CC/C=C\CCC1CC(=O)Nc2c1cc1OCOc1c2
• InChI: InChI=1S/C16H19NO3/c1-2-3-4-5-6-11-7-16(18)17-13-9-15-14(8-12(11)13)19-10-20-15/h3-4,8-9,11H,2,5-7,10H2,1H3,(H,17,18)/b4-3-
• InChIKey: HHYIRTARCYQSDG-ARJAWSKDSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3Z)-hex-3-en-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-[(3Z)-hex-3-en-1-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-[(3Z)-hex-3-en-1-yl]-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.849236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2877932
• LogD (pH = 7.4): 3.287793
• Log P: 3.2877932
• 摩尔折射率: 78.623 cm^3
• 极化性: 29.589064 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4