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

• ChemBase编号: 699807
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(noc2CCN(c2c(c(cc(n2)C)C)C#N)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H18N4O3/c1-12-7-13(2)23-21(15(12)9-22)25-6-5-17-16(10-25)20(24-28-17)14-3-4-18-19(8-14)27-11-26-18/h3-4,7-8H,5-6,10-11H2,1-2H3
• InChIKey: WEBSGFBMNUWWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.394371
• LogD (pH = 7.4): 3.4349353
• Log P: 3.4354784
• 摩尔折射率: 103.8807 cm^3
• 极化性: 39.63868 Å^3
• 极化表面积: 84.41 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: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.79
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 2