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

• ChemBase编号: 498291
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c12c(noc1CCN(C2)C(COC)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCC(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C17H19F3N2O2/c1-11(10-23-2)22-8-7-15-14(9-22)16(21-24-15)12-3-5-13(6-4-12)17(18,19)20/h3-6,11H,7-10H2,1-2H3
• InChIKey: XZFJQVGBHZTASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2-methoxy-1-methylethyl)-3-[4-(trifluoromethyl)phenyl]-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): 0.7645311
• LogD (pH = 7.4): 2.5343513
• Log P: 3.2908998
• 摩尔折射率: 85.5404 cm^3
• 极化性: 32.568394 Å^3
• 极化表面积: 38.5 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: 3.18
• LOG S: -3.32
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3