2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide

• ChemBase编号: 523573
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12c(noc1CCN(C2)CC(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C14H15N3O2/c15-13(18)9-17-7-6-12-11(8-17)14(16-19-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,15,18)
• InChIKey: FCZHIANFHXNHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide
• IUPAC传统名: 2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}acetamide
• 别名: 2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.62308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26460785
• LogD (pH = 7.4): 0.6700805
• Log P: 0.7144925
• 摩尔折射率: 72.0112 cm^3
• 极化性: 28.391989 Å^3
• 极化表面积: 72.36 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: 1
• Log P: 0.37
• LOG S: -1.39
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3