2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid

• ChemBase编号: 338026
• 分子式: C18H14FN3O3
• 平均质量: 339.3204632
• 单一同位素质量: 339.10191954
• SMILES: c12c(noc2CCN(c2c(C(=O)O)cccn2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncccc1C(=O)O
• InChI: InChI=1S/C18H14FN3O3/c19-12-4-1-3-11(9-12)16-14-10-22(8-6-15(14)25-21-16)17-13(18(23)24)5-2-7-20-17/h1-5,7,9H,6,8,10H2,(H,23,24)
• InChIKey: VZGVMCKCZIESAF-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]pyridin-5-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4272738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4458858
• LogD (pH = 7.4): 0.5776437
• Log P: 1.4890697
• 摩尔折射率: 90.2321 cm^3
• 极化性: 33.83296 Å^3
• 极化表面积: 79.46 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: 1.53
• LOG S: -2.98
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3