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

• ChemBase编号: 507254
• 分子式: C22H16N4O
• 平均质量: 352.38864
• 单一同位素质量: 352.13241115
• SMILES: c12c(noc1CCN(C2)c1nc(C#N)ccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1cccc(n1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H16N4O/c23-13-16-7-4-10-21(24-16)26-12-11-20-19(14-26)22(25-27-20)18-9-3-6-15-5-1-2-8-17(15)18/h1-10H,11-12,14H2
• InChIKey: CLUQOALCWPHRDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.542506
• LogD (pH = 7.4): 4.542777
• Log P: 4.5427804
• 摩尔折射率: 104.5593 cm^3
• 极化性: 41.215298 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.86
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 2