2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-phenylacetamide

• ChemBase编号: 779856
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1ccccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H18FN3O2/c21-15-6-4-5-14(11-15)20-17-12-24(10-9-18(17)26-23-20)13-19(25)22-16-7-2-1-3-8-16/h1-8,11H,9-10,12-13H2,(H,22,25)
• InChIKey: LLHBZZPOQCGLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-phenylacetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-phenylacetamide
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.500649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1842606
• LogD (pH = 7.4): 3.0606394
• Log P: 3.098439
• 摩尔折射率: 98.6827 cm^3
• 极化性: 37.62755 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.27
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4