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

• ChemBase编号: 690734
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: C1(=O)N(CCNC(=O)CN2CCN(c3ncccn3)CC2)CCO1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCN1CCOC1=O
• InChI: InChI=1S/C15H22N6O3/c22-13(16-4-5-21-10-11-24-15(21)23)12-19-6-8-20(9-7-19)14-17-2-1-3-18-14/h1-3H,4-12H2,(H,16,22)
• InChIKey: CVIJMHZXAVLORR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.97
• 极化表面积: 90.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.917323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2354631
• LogD (pH = 7.4): -0.74024165
• Log P: -0.7282933
• 摩尔折射率: 87.8954 cm^3
• 极化性: 33.205013 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6