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

• ChemBase编号: 758531
• 分子式: C16H17F3N2O
• 平均质量: 310.3141896
• 单一同位素质量: 310.12929783
• SMILES: c12c(noc1CCN(C2)CCCC(F)(F)F)c1ccccc1
• Canonical SMILES: FC(CCCN1CCc2c(C1)c(no2)c1ccccc1)(F)F
• InChI: InChI=1S/C16H17F3N2O/c17-16(18,19)8-4-9-21-10-7-14-13(11-21)15(20-22-14)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
• InChIKey: AQTPWYCWOMLZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-(4,4,4-trifluorobutyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-phenyl-5-(4,4,4-trifluorobutyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-phenyl-5-(4,4,4-trifluorobutyl)-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): 1.2149531
• LogD (pH = 7.4): 2.9598405
• Log P: 3.5575123
• 摩尔折射率: 78.7613 cm^3
• 极化性: 30.017134 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.7
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4