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

• ChemBase编号: 579294
• 分子式: C21H16ClN3O
• 平均质量: 361.82424
• 单一同位素质量: 361.09818983
• SMILES: c12c(noc2CCN(C1)c1nc2c(Cl)cccc2cc1)c1ccccc1
• Canonical SMILES: Clc1cccc2c1nc(cc2)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H16ClN3O/c22-17-8-4-7-15-9-10-19(23-21(15)17)25-12-11-18-16(13-25)20(24-26-18)14-5-2-1-3-6-14/h1-10H,11-13H2
• InChIKey: PVIYJGZVDJPTGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.273196
• LogD (pH = 7.4): 5.2905035
• Log P: 5.290729
• 摩尔折射率: 103.6425 cm^3
• 极化性: 41.237293 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2