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

• ChemBase编号: 760046
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c12c(noc2CCN(C(=O)C(C(=C)C)(C)C)C1)c1c(F)cccc1
• Canonical SMILES: CC(=C)C(C(=O)N1CCc2c(C1)c(no2)c1ccccc1F)(C)C
• InChI: InChI=1S/C19H21FN2O2/c1-12(2)19(3,4)18(23)22-10-9-16-14(11-22)17(21-24-16)13-7-5-6-8-15(13)20/h5-8H,1,9-11H2,2-4H3
• InChIKey: JYUQQNGXCLWSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,3-trimethylbut-3-en-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,3-trimethylbut-3-en-1-one
• 别名: 3-(2-fluorophenyl)-5-(2,2,3-trimethylbut-3-enoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5965261
• LogD (pH = 7.4): 3.5965264
• Log P: 3.5965264
• 摩尔折射率: 91.2215 cm^3
• 极化性: 35.56692 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.73
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3