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

• ChemBase编号: 539178
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c12c(noc1CCN(C2)C(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-15(24)23-13-12-19-18(14-23)21(22-25-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,20H,12-14H2,1H3
• InChIKey: NUNDTIWBASCJFV-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]ethan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-acetyl-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): 2.8797703
• LogD (pH = 7.4): 2.8797708
• Log P: 2.8797708
• 摩尔折射率: 97.5943 cm^3
• 极化性: 36.934048 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.24
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3