2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}acetamide

• ChemBase编号: 625351
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: n1c(oc(c1CNC(=O)CC1N(Cc2ccccc2)CCNC1=O)C)c1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C22H24N4O3S/c1-15-17(25-22(29-15)19-8-5-11-30-19)13-24-20(27)12-18-21(28)23-9-10-26(18)14-16-6-3-2-4-7-16/h2-8,11,18H,9-10,12-14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: QTMYMTSGXXMCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.655015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6623352
• LogD (pH = 7.4): 1.6757252
• Log P: 1.7308362
• 摩尔折射率: 124.6244 cm^3
• 极化性: 44.574722 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -2.79
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7