8-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)quinoline

• ChemBase编号: 776345
• 分子式: C22H19N3O
• 平均质量: 341.40576
• 单一同位素质量: 341.15281224
• SMILES: c12c(noc1CCN(C2)Cc1c2ncccc2ccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H19N3O/c1-2-6-17(7-3-1)22-19-15-25(13-11-20(19)26-24-22)14-18-9-4-8-16-10-5-12-23-21(16)18/h1-10,12H,11,13-15H2
• InChIKey: PIGOHBJQBLTKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)quinoline
• IUPAC传统名: 8-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)quinoline
• 别名: 8-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2495358
• LogD (pH = 7.4): 3.023427
• Log P: 3.9255795
• 摩尔折射率: 102.6383 cm^3
• 极化性: 41.672184 Å^3
• 极化表面积: 42.16 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: 3.76
• LOG S: -3.82
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3