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

• ChemBase编号: 560739
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: n1c(oc(c1CNC(=O)CC1N(C2Cc3c(C2)cccc3)CCNC1=O)C)c1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C24H26N4O3S/c1-15-19(27-24(31-15)21-7-4-10-32-21)14-26-22(29)13-20-23(30)25-8-9-28(20)18-11-16-5-2-3-6-17(16)12-18/h2-7,10,18,20H,8-9,11-14H2,1H3,(H,25,30)(H,26,29)
• InChIKey: VLQDYFFHIKYICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-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: 13.708121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5276015
• LogD (pH = 7.4): 1.9474865
• Log P: 2.119153
• 摩尔折射率: 132.3592 cm^3
• 极化性: 47.376163 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.83
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6