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

• ChemBase编号: 446109
• 分子式: C17H13N3O3
• 平均质量: 307.30342
• 单一同位素质量: 307.09569129
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1nc(no1)c1occc1
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H13N3O3/c1-11-9-14(21)12-5-2-3-6-13(12)20(11)10-16-18-17(19-23-16)15-7-4-8-22-15/h2-9H,10H2,1H3
• InChIKey: YBJDUDUBNSMHDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.035952
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0358741
• LogD (pH = 7.4): 3.0358744
• Log P: 3.0358744
• 摩尔折射率: 97.4303 cm^3
• 极化性: 31.630426 Å^3
• 极化表面积: 72.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.85
• 极化表面积: 74.06 Å^2