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

• ChemBase编号: 659072
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: c12c(noc2CCN(c2c(C(=O)O)cccn2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1cccnc1N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H17N3O3/c26-22(27)17-9-4-11-23-21(17)25-12-10-19-18(13-25)20(24-28-19)16-8-3-6-14-5-1-2-7-15(14)16/h1-9,11H,10,12-13H2,(H,26,27)
• InChIKey: NRYHLVMQIMLAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid
• 别名: 2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4270356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.292661
• LogD (pH = 7.4): 1.4244184
• Log P: 2.335851
• 摩尔折射率: 106.4659 cm^3
• 极化性: 41.655293 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: 2.74
• LOG S: -4.25
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3