3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 494039
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c12c(noc1CCN(C2)C(=O)CCn1c(ncc1)CC)c1c(F)cccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c1-2-18-22-9-12-24(18)11-8-19(26)25-10-7-17-15(13-25)20(23-27-17)14-5-3-4-6-16(14)21/h3-6,9,12H,2,7-8,10-11,13H2,1H3
• InChIKey: UXETZYXINBLFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(2-fluorophenyl)-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): 1.2594873
• LogD (pH = 7.4): 2.0565023
• Log P: 2.2534423
• 摩尔折射率: 99.7094 cm^3
• 极化性: 38.471634 Å^3
• 极化表面积: 64.16 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: 2.08
• LOG S: -3.66
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5