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

• ChemBase编号: 618275
• 分子式: C17H14FN3O2
• 平均质量: 311.3103632
• 单一同位素质量: 311.10700492
• SMILES: c12c(noc2CCN(C1)C(=O)c1[nH]ccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H14FN3O2/c18-12-4-1-3-11(9-12)16-13-10-21(8-6-15(13)23-20-16)17(22)14-5-2-7-19-14/h1-5,7,9,19H,6,8,10H2
• InChIKey: KLQRYNPJIHAFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• 别名: 3-(3-fluorophenyl)-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.752137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2671075
• LogD (pH = 7.4): 2.2671075
• Log P: 2.2671077
• 摩尔折射率: 83.8988 cm^3
• 极化性: 31.86126 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.75
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2