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

• ChemBase编号: 607312
• 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(Cc3cc(ccc3)C)CC2)CCO1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H23N3O3/c1-14-3-2-4-15(11-14)12-18-5-7-19(8-6-18)16(21)13-20-9-10-23-17(20)22/h2-4,11H,5-10,12-13H2,1H3
• InChIKey: RJLBNIDVMGHRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[4-(3-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): -0.5695573
• LogD (pH = 7.4): 0.88034445
• Log P: 1.068237
• 摩尔折射率: 87.318 cm^3
• 极化性: 33.697594 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