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

• ChemBase编号: 550799
• 分子式: C21H16FN3O3
• 平均质量: 377.3684432
• 单一同位素质量: 377.11756961
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H16FN3O3/c22-14-7-5-13(6-8-14)21(9-10-27-12-21)20-24-19(28-25-20)16-11-18(26)23-17-4-2-1-3-15(16)17/h1-8,11H,9-10,12H2,(H,23,26)
• InChIKey: INIFZIIMXDLJRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.404444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9265487
• LogD (pH = 7.4): 3.9265485
• Log P: 3.926549
• 摩尔折射率: 122.8521 cm^3
• 极化性: 37.391766 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.09
• LOG S: -3.73
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3