5-methyl-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole

• ChemBase编号: 833923
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c12c(noc2CCN(C(=O)c2noc(c2)C)C1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C17H15N3O3/c1-11-9-14(18-22-11)17(21)20-8-7-15-13(10-20)16(19-23-15)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
• InChIKey: IWWQIHHXCZAXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC传统名: 5-methyl-3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• 别名: 5-[(5-methyl-3-isoxazolyl)carbonyl]-3-phenyl-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): 2.0744774
• LogD (pH = 7.4): 2.0744777
• Log P: 2.0744777
• 摩尔折射率: 85.2658 cm^3
• 极化性: 32.24509 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.64
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2