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

• ChemBase编号: 525996
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n1c(noc1Cn1c2c(c(=O)cc1)cccc2)C1COCC1
• Canonical SMILES: O=c1ccn(c2c1cccc2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H15N3O3/c20-14-5-7-19(13-4-2-1-3-12(13)14)9-15-17-16(18-22-15)11-6-8-21-10-11/h1-5,7,11H,6,8-10H2
• InChIKey: ACHMSRXRTPJEIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.70765
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0249665
• LogD (pH = 7.4): 2.0249665
• Log P: 2.0249665
• 摩尔折射率: 82.4293 cm^3
• 极化性: 29.904018 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.29
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3