4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 826241
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(F)(F)F)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-24-12-4-2-3-11(9-12)16-13-10-22(8-6-14(13)25-21-16)15(23)5-7-17(18,19)20/h2-4,9H,5-8,10H2,1H3
• InChIKey: AMRCJXSVPVPCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• 别名: 3-(3-methoxyphenyl)-5-(4,4,4-trifluorobutanoyl)-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): 2.4479406
• LogD (pH = 7.4): 2.447941
• Log P: 2.447941
• 摩尔折射率: 84.85 cm^3
• 极化性: 32.42367 Å^3
• 极化表面积: 55.57 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: 0.98
• LOG S: -3.66
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3