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

• ChemBase编号: 622023
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CN1CCOC1=O)c1ccccc1C
• InChI: InChI=1S/C17H23N3O3/c1-13-5-3-4-6-15(13)18-7-8-20(14(2)11-18)16(21)12-19-9-10-23-17(19)22/h3-6,14H,7-12H2,1-2H3
• InChIKey: AZOBAIZDCGXQQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.331768
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6429709
• LogD (pH = 7.4): 1.6513511
• Log P: 1.651459
• 摩尔折射率: 87.6227 cm^3
• 极化性: 33.32312 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3