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

• ChemBase编号: 685891
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(=O)N(CC(=O)N2CCN(Cc3c(C)cccc3)CC2)CCO1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CN1CCOC1=O
• InChI: InChI=1S/C17H23N3O3/c1-14-4-2-3-5-15(14)12-18-6-8-19(9-7-18)16(21)13-20-10-11-23-17(20)22/h2-5H,6-13H2,1H3
• InChIKey: KLBJEDBRFWHMID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.363081
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.73007375
• LogD (pH = 7.4): 0.81442803
• Log P: 1.068237
• 摩尔折射率: 87.318 cm^3
• 极化性: 33.69781 Å^3
• 极化表面积: 53.09 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: 1.32
• LOG S: -2.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4