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

• ChemBase编号: 691109
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: c12c(noc2CCN(c2c(C(=O)O)ccc(n2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C19H16FN3O3/c1-11-5-6-14(19(24)25)18(21-11)23-8-7-16-15(10-23)17(22-26-16)12-3-2-4-13(20)9-12/h2-6,9H,7-8,10H2,1H3,(H,24,25)
• InChIKey: SMKYIOUJQDAOAU-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]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6405678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1199576
• LogD (pH = 7.4): 0.7082851
• Log P: 1.1269554
• 摩尔折射率: 94.8236 cm^3
• 极化性: 35.592358 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: 1.99
• LOG S: -3.48
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3