4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 828836
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(C(=O)C1C)CC(C)C)C
• InChI: InChI=1S/C16H25N3O3/c1-6-13-17-11(4)14(22-13)16(21)19-8-7-18(9-10(2)3)15(20)12(19)5/h10,12H,6-9H2,1-5H3
• InChIKey: NPGGREBQACZLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.62297
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8480361
• LogD (pH = 7.4): 0.84803677
• Log P: 0.8480368
• 摩尔折射率: 83.1451 cm^3
• 极化性: 31.625805 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.62
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4