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

• ChemBase编号: 656763
• 分子式: C19H15F3N2O2
• 平均质量: 360.3298096
• 单一同位素质量: 360.10856239
• SMILES: c12c(noc2CCN(C1)C(=O)CC(F)(F)F)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CC(F)(F)F
• InChI: InChI=1S/C19H15F3N2O2/c20-19(21,22)10-17(25)24-9-8-16-15(11-24)18(23-26-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2
• InChIKey: WXRCAPXYOITXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 3-(1-naphthyl)-5-(3,3,3-trifluoropropanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.841756
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3247838
• LogD (pH = 7.4): 3.324629
• Log P: 3.324786
• 摩尔折射率: 90.3852 cm^3
• 极化性: 35.40747 Å^3
• 极化表面积: 46.34 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: 2.95
• LOG S: -4.58
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2