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

• ChemBase编号: 563720
• 分子式: C19H14F3N3O2
• 平均质量: 373.3285696
• 单一同位素质量: 373.10381136
• SMILES: c12c(noc2CCN(C(=O)c2cnccc2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)14-5-3-12(4-6-14)17-15-11-25(9-7-16(15)27-24-17)18(26)13-2-1-8-23-10-13/h1-6,8,10H,7,9,11H2
• InChIKey: KGWYDZQCFPLPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyridine
• IUPAC传统名: 3-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyridine
• 别名: 5-(3-pyridinylcarbonyl)-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): 2.7797775
• LogD (pH = 7.4): 2.7846344
• Log P: 2.7846966
• 摩尔折射率: 92.8629 cm^3
• 极化性: 34.63331 Å^3
• 极化表面积: 59.23 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: 2.76
• LOG S: -4.44
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2