N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 337339
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: C1(=O)N(CC(=O)NCC2ON=C(C2)Cc2ccc(F)cc2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O4/c17-12-3-1-11(2-4-12)7-13-8-14(24-19-13)9-18-15(21)10-20-5-6-23-16(20)22/h1-4,14H,5-10H2,(H,18,21)
• InChIKey: ZMSONUKOPPUTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.654602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0545957
• LogD (pH = 7.4): 1.0568637
• Log P: 1.0568928
• 摩尔折射率: 81.996 cm^3
• 极化性: 31.627361 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.91
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6