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

• ChemBase编号: 473379
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c12c(noc1CCN(C2)CC(=O)NC(C)(C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c1-18(2,3)20-16(23)11-22-8-7-15-14(10-22)17(21-24-15)12-5-4-6-13(19)9-12/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,23)
• InChIKey: QUKINNMRCOIGKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3896475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9515335
• LogD (pH = 7.4): 2.062871
• Log P: 2.1348302
• 摩尔折射率: 90.9299 cm^3
• 极化性: 35.415897 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: 2.32
• LOG S: -3.6
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4