2-propoxy-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 681628
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c12c(noc1CCN(C2)C(=O)COCCC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCCOCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O3/c1-2-9-25-11-16(24)23-8-7-15-14(10-23)17(22-26-15)12-3-5-13(6-4-12)18(19,20)21/h3-6H,2,7-11H2,1H3
• InChIKey: AUCLJWXGVGYBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propoxy-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-propoxy-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-(propoxyacetyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 19.774704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.853403
• LogD (pH = 7.4): 2.8534036
• Log P: 2.8534036
• 摩尔折射率: 90.0753 cm^3
• 极化性: 34.241142 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.46
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5