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

• ChemBase编号: 500662
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)CCc2c1cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1CCc2c(N1Cc1noc(n1)C1CCCO1)cccc2
• InChI: InChI=1S/C16H17N3O3/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/h1-2,4-5,13H,3,6-10H2
• InChIKey: ONSJJOTWHXQLSW-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}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9469748
• LogD (pH = 7.4): 1.9469748
• Log P: 1.9469748
• 摩尔折射率: 80.2216 cm^3
• 极化性: 30.230904 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: 1.14
• LOG S: -2.36
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3