2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase编号: 432020
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(C(=O)N1CCN(C2Cc3c(C2)cccc3)CC1)Nc1noc(c1)C
• Canonical SMILES: O=C(C(=O)Nc1noc(c1)C)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-13-10-17(21-26-13)20-18(24)19(25)23-8-6-22(7-9-23)16-11-14-4-2-3-5-15(14)12-16/h2-5,10,16H,6-9,11-12H2,1H3,(H,20,21,24)
• InChIKey: USLVDOSIHZIOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC传统名: 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• 别名: 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.258955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.299137
• LogD (pH = 7.4): 1.7436918
• Log P: 1.9294336
• 摩尔折射率: 99.6342 cm^3
• 极化性: 36.59576 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3