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

• ChemBase编号: 477075
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1ccccc1C
• InChI: InChI=1S/C17H23N3O3/c1-13-5-2-3-6-14(13)12-19-9-7-18-17(22)15(19)11-16(21)20-8-4-10-23-20/h2-3,5-6,15H,4,7-12H2,1H3,(H,18,22)
• InChIKey: WYUIWFQIFZRPTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42346492
• LogD (pH = 7.4): 0.68646115
• Log P: 0.75815535
• 摩尔折射率: 86.8679 cm^3
• 极化性: 33.697807 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.32
• LOG S: -0.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4