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

• ChemBase编号: 332754
• 分子式: C22H17F2N3O
• 平均质量: 377.3866864
• 单一同位素质量: 377.13396862
• SMILES: c12c(noc1CCN(C2)Cc1c2c(ncc1)cccc2)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1cc(ccc1F)c1noc2c1CN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H17F2N3O/c23-18-6-5-14(11-19(18)24)22-17-13-27(10-8-21(17)28-26-22)12-15-7-9-25-20-4-2-1-3-16(15)20/h1-7,9,11H,8,10,12-13H2
• InChIKey: BWTJKJHKEUNQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 4-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 4-{[3-(3,4-difluorophenyl)-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): 1.7113792
• LogD (pH = 7.4): 3.4800653
• Log P: 4.2109833
• 摩尔折射率: 103.0711 cm^3
• 极化性: 40.842815 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: 4.01
• LOG S: -4.41
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3