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

• ChemBase编号: 506519
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)O)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H17N3O3/c26-21-17(9-4-11-23-21)22(27)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,23,26)
• InChIKey: FAWIPUCIXGAKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.013571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8371854
• LogD (pH = 7.4): 3.8361757
• Log P: 3.837217
• 摩尔折射率: 105.6338 cm^3
• 极化性: 41.7111 Å^3
• 极化表面积: 79.46 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: 1.22
• LOG S: -2.95
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2