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

• ChemBase编号: 386462
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)NCCC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCNC(=O)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-2-13-24-22(27)23(28)26-14-12-20-19(15-26)21(25-29-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,24,27)
• InChIKey: VLMARCVGHKVMMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1732292
• LogD (pH = 7.4): 3.1732285
• Log P: 3.1732295
• 摩尔折射率: 111.2982 cm^3
• 极化性: 44.64233 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.18
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5