6-fluoro-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 360841
• 分子式: C16H11FN4O2
• 平均质量: 310.2825432
• 单一同位素质量: 310.08660383
• SMILES: n1c(C2c3c(NC(=O)C2)ccc(c3)F)onc1c1ccncc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)c1onc(n1)c1ccncc1)F
• InChI: InChI=1S/C16H11FN4O2/c17-10-1-2-13-11(7-10)12(8-14(22)19-13)16-20-15(21-23-16)9-3-5-18-6-4-9/h1-7,12H,8H2,(H,19,22)
• InChIKey: VZPDBBRLGXRXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.941487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2805789
• LogD (pH = 7.4): 2.2811244
• Log P: 2.2811315
• 摩尔折射率: 92.3675 cm^3
• 极化性: 30.118484 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.27
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2