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

• ChemBase编号: 758619
• 分子式: C20H19F2N3O
• 平均质量: 355.3811664
• 单一同位素质量: 355.14961868
• SMILES: c12c(noc1CCN(C2)CCCc1cnccc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CCCc1cccnc1)CC2
• InChI: InChI=1S/C20H19F2N3O/c21-17-6-5-15(11-18(17)22)20-16-13-25(10-7-19(16)26-24-20)9-2-4-14-3-1-8-23-12-14/h1,3,5-6,8,11-12H,2,4,7,9-10,13H2
• InChIKey: WWLARPBWQZUYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(3-pyridin-3-ylpropyl)-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): 0.7113771
• LogD (pH = 7.4): 2.6270678
• Log P: 3.5688863
• 摩尔折射率: 96.3489 cm^3
• 极化性: 36.955532 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.55
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5