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

• ChemBase编号: 469274
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCOCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)14-3-1-12(2-4-14)17-15-11-24(8-5-16(15)27-23-17)18(25)13-6-9-26-10-7-13/h1-4,13H,5-11H2
• InChIKey: YNZJMXOUZYSKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxane-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(oxane-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 2.5691998
• LogD (pH = 7.4): 2.5692005
• Log P: 2.5692005
• 摩尔折射率: 93.1 cm^3
• 极化性: 35.356956 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.92
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2