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

• ChemBase编号: 472818
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: c12c(noc1CCN(C2)C(=O)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H18N2O2/c1-14(23)22-12-11-19-18(13-22)20(21-24-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
• InChIKey: HCWMYKKRONUNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-acetyl-3-(4-biphenylyl)-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): 2.9175713
• LogD (pH = 7.4): 2.9175715
• Log P: 2.9175715
• 摩尔折射率: 93.5118 cm^3
• 极化性: 37.95579 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.75
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2