3-(pyrrolidin-1-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: 465620
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: c12c(noc1CCN(C2)C(=O)CCN1CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)CCN1CCCC1
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)15-5-3-14(4-6-15)19-16-13-26(12-7-17(16)28-24-19)18(27)8-11-25-9-1-2-10-25/h3-6H,1-2,7-13H2
• InChIKey: LEWQQDLOZOAGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-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-(pyrrolidin-1-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-pyrrolidin-1-ylpropanoyl)-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): -0.65247786
• LogD (pH = 7.4): 0.7570705
• Log P: 2.6825035
• 摩尔折射率: 100.0187 cm^3
• 极化性: 37.962273 Å^3
• 极化表面积: 49.58 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: 2.9
• LOG S: -4.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4