2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide

• ChemBase编号: 423459
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12c(noc1CCN(C2)CC(=O)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c21-19(24)13-23-11-10-18-17(12-23)20(22-25-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,21,24)
• InChIKey: FPSXXKANLGECEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.708292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4167027
• LogD (pH = 7.4): 2.3208895
• Log P: 2.361718
• 摩尔折射率: 97.1474 cm^3
• 极化性: 39.39385 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.37
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4