4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 854656
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(noc1C(C)(C)C)CN1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1noc(n1)C(C)(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-11(2)9-20-8-7-19(12(3)14(20)21)10-13-17-15(22-18-13)16(4,5)6/h11-12H,7-10H2,1-6H3
• InChIKey: PILOSRZDRRXKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9509377
• LogD (pH = 7.4): 2.9577653
• Log P: 2.957853
• 摩尔折射率: 86.8399 cm^3
• 极化性: 33.159245 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.63
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5