1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-yn-1-one

• ChemBase编号: 472044
• 分子式: C23H20N2O2
• 平均质量: 356.4171
• 单一同位素质量: 356.15247789
• SMILES: c12c(noc1CCN(C2)C(=O)C#CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20N2O2/c1-2-9-21(26)25-15-14-20-19(16-25)23(24-27-20)22(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,22H,14-16H2,1H3
• InChIKey: RSGPBIQRVMFRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-yn-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-yn-1-one
• 别名: 5-(2-butynoyl)-3-(diphenylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1215158
• LogD (pH = 7.4): 4.121516
• Log P: 4.121516
• 摩尔折射率: 106.2354 cm^3
• 极化性: 39.52087 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -5.93
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4