3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]propanamide

• ChemBase编号: 741662
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=O)N(CCNC(=O)CCN2CCN(c3cc(ccc3)C)CC2)CCO1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCN1CCOC1=O
• InChI: InChI=1S/C19H28N4O3/c1-16-3-2-4-17(15-16)22-11-9-21(10-12-22)7-5-18(24)20-6-8-23-13-14-26-19(23)25/h2-4,15H,5-14H2,1H3,(H,20,24)
• InChIKey: PPEJDFRZYJXXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.669193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3292283
• LogD (pH = 7.4): 0.44428843
• Log P: 1.2668651
• 摩尔折射率: 101.0257 cm^3
• 极化性: 38.525208 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.69
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7