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

• ChemBase编号: 367556
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n1(c(=O)ccc2c1cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=c1ccc2c(n1Cc1noc(n1)C1CCCO1)cccc2
• InChI: InChI=1S/C16H15N3O3/c20-15-8-7-11-4-1-2-5-12(11)19(15)10-14-17-16(22-18-14)13-6-3-9-21-13/h1-2,4-5,7-8,13H,3,6,9-10H2
• InChIKey: XTZRYAUUIXCZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1573963
• LogD (pH = 7.4): 2.1573963
• Log P: 2.1573963
• 摩尔折射率: 81.3149 cm^3
• 极化性: 30.055063 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: 0.92
• LOG S: -2.15
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3