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

• ChemBase编号: 320134
• 分子式: C28H24FN3O3
• 平均质量: 469.5068632
• 单一同位素质量: 469.18016986
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H24FN3O3/c29-23-13-11-20(12-14-23)18-31-15-16-32(19-26(31)33)28(34)25-17-24(30-35-25)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17,27H,15-16,18-19H2
• InChIKey: DEHBFAVTKIDOFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.401423
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0123277
• LogD (pH = 7.4): 4.012328
• Log P: 4.012328
• 摩尔折射率: 130.7924 cm^3
• 极化性: 49.038322 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.68
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6