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

• ChemBase编号: 531485
• 分子式: C22H19ClFN3O3
• 平均质量: 427.8559632
• 单一同位素质量: 427.10989738
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1onc(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H19ClFN3O3/c23-19-7-2-1-5-16(19)11-18-12-20(30-25-18)22(29)27-9-8-26(21(28)14-27)13-15-4-3-6-17(24)10-15/h1-7,10,12H,8-9,11,13-14H2
• InChIKey: YBTWRLGMPCUUGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.401405
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.939582
• LogD (pH = 7.4): 2.9395823
• Log P: 2.9395823
• 摩尔折射率: 110.9277 cm^3
• 极化性: 41.412113 Å^3
• 极化表面积: 66.65 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: 3.97
• LOG S: -4.22
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5