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

• ChemBase编号: 770444
• 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)noc1c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H16FN3O3/c22-14-7-5-13(6-8-14)21(9-10-27-12-21)20-24-19(28-25-20)17-11-18(26)15-3-1-2-4-16(15)23-17/h1-8,11H,9-10,12H2,(H,23,26)
• InChIKey: VRSNOKXGHIAJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.618247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6676178
• LogD (pH = 7.4): 2.9329126
• Log P: 3.6983504
• 摩尔折射率: 114.722 cm^3
• 极化性: 37.393658 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: 4.05
• LOG S: -5.41
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3