3-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 675151
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: n1c(noc1c1cnc(NCCN2C(=O)OCC2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C1OCCN1CCNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C18H16FN5O3/c19-14-4-2-1-3-13(14)16-22-17(27-23-16)12-5-6-15(21-11-12)20-7-8-24-9-10-26-18(24)25/h1-6,11H,7-10H2,(H,20,21)
• InChIKey: HRNZEFQJGYQNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.357647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.923291
• LogD (pH = 7.4): 3.0424693
• Log P: 3.0442338
• 摩尔折射率: 117.6985 cm^3
• 极化性: 36.345085 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.63
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6