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

• ChemBase编号: 382102
• 分子式: C24H17N3O2
• 平均质量: 379.41068
• 单一同位素质量: 379.1320768
• SMILES: c12c(noc2CCN(C(=O)c2c(C#N)cccc2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H17N3O2/c25-14-17-7-2-4-10-19(17)24(28)27-13-12-22-21(15-27)23(26-29-22)20-11-5-8-16-6-1-3-9-18(16)20/h1-11H,12-13,15H2
• InChIKey: LEOLXFZODSJCPP-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]pyridine-5-carbonyl]benzonitrile
• IUPAC传统名: 2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzonitrile
• 别名: 2-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9700933
• LogD (pH = 7.4): 3.9700935
• Log P: 3.9700935
• 摩尔折射率: 111.2179 cm^3
• 极化性: 43.86515 Å^3
• 极化表面积: 70.13 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: 2.22
• LOG S: -4.13
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 2