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

• ChemBase编号: 386893
• 分子式: C18H15F2N3O
• 平均质量: 327.3280064
• 单一同位素质量: 327.11831856
• SMILES: c12c(noc1CCN(C2)Cc1ccncc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C18H15F2N3O/c19-15-2-1-13(9-16(15)20)18-14-11-23(8-5-17(14)24-22-18)10-12-3-6-21-7-4-12/h1-4,6-7,9H,5,8,10-11H2
• InChIKey: BMTKVYOUYFSIAM-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}pyridine
• IUPAC传统名: 4-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(4-pyridinylmethyl)-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): 1.0526707
• LogD (pH = 7.4): 2.5897112
• Log P: 2.8356564
• 摩尔折射率: 86.9929 cm^3
• 极化性: 33.353683 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: 2.63
• LOG S: -3.04
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3