8-fluoro-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 860061
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H19FN4O3/c1-10(2)17-22-18(27-23-17)14-7-4-8-24(14)19(26)12-9-21-15-11(16(12)25)5-3-6-13(15)20/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,21,25)
• InChIKey: HCAWGAVKNSSUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.019379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3792074
• LogD (pH = 7.4): 2.8946915
• Log P: 3.3917148
• 摩尔折射率: 98.5928 cm^3
• 极化性: 35.680614 Å^3
• 极化表面积: 88.33 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: 2.38
• LOG S: -3.93
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3