N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-hexahydro-1H-[1,3]oxazolo[3,4-a]piperazine-7-carboxamide

• ChemBase编号: 129451
• 分子式: C26H24FN3O3
• 平均质量: 445.4854632
• 单一同位素质量: 445.18016986
• SMILES: c1ccccc1C1(c2ccccc2)OC(=O)N2C1CN(CC2)C(=O)NCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCN2C(C1)C(OC2=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
• InChIKey: SFRQIPRTNYHJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-hexahydro-1H-[1,3]oxazolo[3,4-a]piperazine-7-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-tetrahydro-[1,3]oxazolo[3,4-a]piperazine-7-carboxamide
• 别名: SHA-68

登记号

• PubChem SID: 162223745
• PubChem CID: 11374217
• 维基百科标题: SHA-68

理论计算性质

• Acid pKa: 14.407643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.049679
• LogD (pH = 7.4): 4.049679
• Log P: 4.049679
• 摩尔折射率: 121.2938 cm^3
• 极化性: 46.68549 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true