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

• ChemBase编号: 785638
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: N1(C(=O)CCc2c1cccc2)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: O=C1CCc2c(N1Cc1nnc(o1)c1cccnc1)cccc2
• InChI: InChI=1S/C17H14N4O2/c22-16-8-7-12-4-1-2-6-14(12)21(16)11-15-19-20-17(23-15)13-5-3-9-18-10-13/h1-6,9-10H,7-8,11H2
• InChIKey: HKNGZVVSVXSXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydroquinolin-2-one
• 别名: 1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-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): 0.9623378
• LogD (pH = 7.4): 0.96680474
• Log P: 0.966862
• 摩尔折射率: 95.1117 cm^3
• 极化性: 32.250465 Å^3
• 极化表面积: 72.12 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: 1.18
• LOG S: -2.44
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3