7-fluoro-3-[({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 424356
• 分子式: C17H13FN4O3
• 平均质量: 340.3085232
• 单一同位素质量: 340.09716852
• SMILES: c1(nc(on1)CNCc1c(=O)[nH]c2c(c1)ccc(c2)F)c1occc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H13FN4O3/c18-12-4-3-10-6-11(17(23)20-13(10)7-12)8-19-9-15-21-16(22-25-15)14-2-1-5-24-14/h1-7,19H,8-9H2,(H,20,23)
• InChIKey: QBZPHADXPCRBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1H-quinolin-2-one
• 别名: 7-fluoro-3-[({[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.09845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6185559
• LogD (pH = 7.4): 2.387393
• Log P: 2.4153142
• 摩尔折射率: 100.4172 cm^3
• 极化性: 32.955673 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.08
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5