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

• ChemBase编号: 381194
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)c(noc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H18FN3O3/c22-17-8-4-5-15(11-17)12-24-9-10-25(13-19(24)26)21(27)18-14-28-23-20(18)16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13H2
• InChIKey: SUSAPKVSXJIFEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.4041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4829023
• LogD (pH = 7.4): 2.4829023
• Log P: 2.4829023
• 摩尔折射率: 101.6962 cm^3
• 极化性: 39.051304 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.57
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4