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

• ChemBase编号: 454358
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc[n+]([O-])cc1)c1c2c(ccc1)cccc2
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H17N3O3/c26-22(16-8-12-25(27)13-9-16)24-11-10-20-19(14-24)21(23-28-20)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12-13H,10-11,14H2
• InChIKey: XVPHLCJTJQJSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate
• 别名: 3-(1-naphthyl)-5-(1-oxidoisonicotinoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6361637
• LogD (pH = 7.4): 1.636168
• Log P: 1.636168
• 摩尔折射率: 106.6517 cm^3
• 极化性: 41.556988 Å^3
• 极化表面积: 73.28 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: 0
• Log P: 2.0
• LOG S: -4.96
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 2