2-(propan-2-yloxy)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 574687
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c12c(noc2CCN(C1)C(=O)C(OC(C)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(OC(C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H21F3N2O3/c1-11(2)26-12(3)18(25)24-9-8-16-15(10-24)17(23-27-16)13-4-6-14(7-5-13)19(20,21)22/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: OYLPQIIHYGSSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yloxy)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-isopropoxy-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-(2-isopropoxypropanoyl)-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): 3.31622
• LogD (pH = 7.4): 3.3162203
• Log P: 3.3162203
• 摩尔折射率: 94.464 cm^3
• 极化性: 36.062172 Å^3
• 极化表面积: 55.57 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: 3.17
• LOG S: -4.7
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4