2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}benzonitrile

• ChemBase编号: 636441
• 分子式: C24H19N3O
• 平均质量: 365.42716
• 单一同位素质量: 365.15281224
• SMILES: c12c(noc1CCN(C2)Cc1c(C#N)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1ccccc1CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H19N3O/c25-14-18-7-1-2-8-19(18)15-27-13-12-23-22(16-27)24(26-28-23)21-11-5-9-17-6-3-4-10-20(17)21/h1-11H,12-13,15-16H2
• InChIKey: DXAIAFLNMXWUOT-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]methyl}benzonitrile
• IUPAC传统名: 2-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• 别名: 2-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1153338
• LogD (pH = 7.4): 4.4712596
• Log P: 4.6134977
• 摩尔折射率: 110.8888 cm^3
• 极化性: 44.400494 Å^3
• 极化表面积: 53.06 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.22
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 3