3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 677975
• 分子式: C24H19N3O2
• 平均质量: 381.42656
• 单一同位素质量: 381.14772686
• SMILES: c12c(noc2CCN(C(=O)c2cnccc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C24H19N3O2/c28-24(20-7-4-13-25-15-20)27-14-12-22-21(16-27)23(26-29-22)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-11,13,15H,12,14,16H2
• InChIKey: MPPVJZHUBQXSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 3-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 3-(4-biphenylyl)-5-(3-pyridinylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5491543
• LogD (pH = 7.4): 3.554011
• Log P: 3.5540736
• 摩尔折射率: 112.0254 cm^3
• 极化性: 44.583652 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.91
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3