5-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 553696
• 分子式: C18H14FN3O3
• 平均质量: 339.3204632
• 单一同位素质量: 339.10191954
• SMILES: c12c(noc2CCN(C(=O)c2c[nH]c(=O)cc2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H14FN3O3/c19-13-3-1-2-11(8-13)17-14-10-22(7-6-15(14)25-21-17)18(24)12-4-5-16(23)20-9-12/h1-5,8-9H,6-7,10H2,(H,20,23)
• InChIKey: NLKPXAAIFBQJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0883056
• LogD (pH = 7.4): 1.0880595
• Log P: 1.0883096
• 摩尔折射率: 89.9928 cm^3
• 极化性: 33.9975 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.91
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2