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

• ChemBase编号: 542805
• 分子式: C18H14F3N3O3
• 平均质量: 377.3172696
• 单一同位素质量: 377.09872598
• SMILES: c12c(noc2CCN(C(=O)c2noc(c2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O3/c1-10-8-14(22-26-10)17(25)24-7-6-15-13(9-24)16(23-27-15)11-2-4-12(5-3-11)18(19,20)21/h2-5,8H,6-7,9H2,1H3
• InChIKey: UKYURZRNAWJTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC传统名: 5-methyl-3-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• 别名: 5-[(5-methyl-3-isoxazolyl)carbonyl]-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): 2.9523258
• LogD (pH = 7.4): 2.952326
• Log P: 2.952326
• 摩尔折射率: 91.2395 cm^3
• 极化性: 33.419064 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.17
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2