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

• ChemBase编号: 502012
• 分子式: C20H17F3N4O2
• 平均质量: 402.3697896
• 单一同位素质量: 402.13036046
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1nccnc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)CCc1cnccn1
• InChI: InChI=1S/C20H17F3N4O2/c21-20(22,23)14-3-1-13(2-4-14)19-16-12-27(10-7-17(16)29-26-19)18(28)6-5-15-11-24-8-9-25-15/h1-4,8-9,11H,5-7,10,12H2
• InChIKey: KPJIPSFFIDHLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-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: 3-(pyrazin-2-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(2-pyrazinyl)propanoyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8656695
• LogD (pH = 7.4): 1.8656741
• Log P: 1.8656743
• 摩尔折射率: 98.9346 cm^3
• 极化性: 37.643368 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -4.49
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4