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

• ChemBase编号: 636972
• 分子式: C19H16F2N2O
• 平均质量: 326.3399464
• 单一同位素质量: 326.12306958
• SMILES: c12c(noc1CCN(C2)Cc1c(c(F)ccc1)F)c1ccccc1
• Canonical SMILES: Fc1c(cccc1F)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C19H16F2N2O/c20-16-8-4-7-14(18(16)21)11-23-10-9-17-15(12-23)19(22-24-17)13-5-2-1-3-6-13/h1-8H,9-12H2
• InChIKey: SCLHIXYNGADZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-difluorophenyl)methyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[(2,3-difluorophenyl)methyl]-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2,3-difluorobenzyl)-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): 2.8818269
• LogD (pH = 7.4): 3.9832842
• Log P: 4.053329
• 摩尔折射率: 89.1498 cm^3
• 极化性: 34.23432 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: 4.09
• LOG S: -3.83
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3