5-[(2-fluorophenyl)methyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 461013
• 分子式: C19H17FN2O
• 平均质量: 308.3494832
• 单一同位素质量: 308.13249139
• SMILES: c12c(noc1CCN(C2)Cc1c(F)cccc1)c1ccccc1
• Canonical SMILES: Fc1ccccc1CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C19H17FN2O/c20-17-9-5-4-8-15(17)12-22-11-10-18-16(13-22)19(21-23-18)14-6-2-1-3-7-14/h1-9H,10-13H2
• InChIKey: RGJMJJWAKBLMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluorophenyl)methyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[(2-fluorophenyl)methyl]-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2-fluorobenzyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.167809
• LogD (pH = 7.4): 3.6813278
• Log P: 3.910627
• 摩尔折射率: 88.9334 cm^3
• 极化性: 34.591072 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.5
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3