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

• ChemBase编号: 640953
• 分子式: C22H17N3O2
• 平均质量: 355.38928
• 单一同位素质量: 355.1320768
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc2c(nccc2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H17N3O2/c26-22(17-8-9-19-16(13-17)7-4-11-23-19)25-12-10-20-18(14-25)21(24-27-20)15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2
• InChIKey: PKWUFORKGROEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}quinoline
• IUPAC传统名: 6-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}quinoline
• 别名: 6-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2689378
• LogD (pH = 7.4): 3.2820058
• Log P: 3.2821753
• 摩尔折射率: 102.9674 cm^3
• 极化性: 41.13565 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.42
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2