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

• ChemBase编号: 429382
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: n1c(oc(c1CNC(=O)CC1C(=O)NCCN1CCC(C)C)C)c1sccc1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1nc(oc1C)c1cccs1)C
• InChI: InChI=1S/C20H28N4O3S/c1-13(2)6-8-24-9-7-21-19(26)16(24)11-18(25)22-12-15-14(3)27-20(23-15)17-5-4-10-28-17/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: DMIJWRYIXVCEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-[1-(3-methylbutyl)-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: 13.76355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24486306
• LogD (pH = 7.4): 1.3328985
• Log P: 1.6172812
• 摩尔折射率: 118.434 cm^3
• 极化性: 42.362396 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -2.9
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7