4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 402105
• 分子式: C22H21ClFN3O2
• 平均质量: 413.8724432
• 单一同位素质量: 413.13063283
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C22H21ClFN3O2/c1-15-20(25-22(29-15)17-3-2-4-18(23)11-17)13-26-9-10-27(21(28)14-26)12-16-5-7-19(24)8-6-16/h2-8,11H,9-10,12-14H2,1H3
• InChIKey: LFDGYTBBOICVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(4-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.400934
• LogD (pH = 7.4): 3.5776353
• Log P: 3.580425
• 摩尔折射率: 120.4042 cm^3
• 极化性: 42.530453 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.83
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5