5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 709315
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c12c(noc1CCN(C2)CC1OC(=O)NC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCC(O1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C16H16FN3O3/c17-11-3-1-2-10(6-11)15-13-9-20(5-4-14(13)23-19-15)8-12-7-18-16(21)22-12/h1-3,6,12H,4-5,7-9H2,(H,18,21)
• InChIKey: WQDSWFXWJRNFKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.558563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25398704
• LogD (pH = 7.4): 1.374035
• Log P: 1.7155498
• 摩尔折射率: 81.0392 cm^3
• 极化性: 31.739851 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.58
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3