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

• ChemBase编号: 377946
• 分子式: C17H13FN4O3
• 平均质量: 340.3085232
• 单一同位素质量: 340.09716852
• SMILES: c12c(noc2CCN(C(=O)c2n[nH]c(=O)cc2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H13FN4O3/c18-11-3-1-2-10(8-11)16-12-9-22(7-6-14(12)25-21-16)17(24)13-4-5-15(23)20-19-13/h1-5,8H,6-7,9H2,(H,20,23)
• InChIKey: ZLNCDAXZNYAAKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2990656
• LogD (pH = 7.4): 1.2971511
• Log P: 1.2990904
• 摩尔折射率: 88.1806 cm^3
• 极化性: 33.158882 Å^3
• 极化表面积: 87.8 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: 0.44
• LOG S: -3.86
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2