3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase编号: 444908
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(25-12-4-14-28-25)15-20-22(27)23-11-13-24(20)16-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,20H,4,11-16H2,(H,23,27)
• InChIKey: OUMGIKCKRYTCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• 别名: 4-(4-biphenylylmethyl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.164337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.857155
• LogD (pH = 7.4): 1.8411123
• Log P: 1.8919593
• 摩尔折射率: 106.9629 cm^3
• 极化性: 42.866016 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.76
• LOG S: -2.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5