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

• ChemBase编号: 579233
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c12c(noc2CCN(C(=O)c2c(onc2C)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H16F3N3O3/c1-10-16(11(2)27-23-10)18(26)25-8-7-15-14(9-25)17(24-28-15)12-3-5-13(6-4-12)19(20,21)22/h3-6H,7-9H2,1-2H3
• InChIKey: AUVCLHMINAONGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• 别名: 5-[(3,5-dimethyl-4-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): 2.6978364
• LogD (pH = 7.4): 2.697846
• Log P: 2.697846
• 摩尔折射率: 96.203 cm^3
• 极化性: 35.15648 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: 2.9
• LOG S: -5.32
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2