3-fluoro-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine

• ChemBase编号: 492579
• 分子式: C23H18FN3O
• 平均质量: 371.4069232
• 单一同位素质量: 371.14339043
• SMILES: c12c(noc2CCN(C1)c1ncccc1F)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Fc1cccnc1N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H18FN3O/c24-20-7-4-13-25-23(20)27-14-12-21-19(15-27)22(26-28-21)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-11,13H,12,14-15H2
• InChIKey: XPYBUNKUBBMMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine
• IUPAC传统名: 3-fluoro-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine
• 别名: 3-biphenyl-4-yl-5-(3-fluoropyridin-2-yl)-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): 5.0860286
• LogD (pH = 7.4): 5.101089
• Log P: 5.1012845
• 摩尔折射率: 108.1121 cm^3
• 极化性: 42.435665 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.57
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3