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

• ChemBase编号: 667369
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: N1(C(=O)c2nocc2)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nocc1
• InChI: InChI=1S/C15H14FN3O3/c16-12-3-1-2-11(8-12)9-18-5-6-19(10-14(18)20)15(21)13-4-7-22-17-13/h1-4,7-8H,5-6,9-10H2
• InChIKey: NRYMLIHCOHBIBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402067
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8356769
• LogD (pH = 7.4): 0.8356769
• Log P: 0.8356769
• 摩尔折射率: 76.56 cm^3
• 极化性: 28.23953 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.9
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3