N,N-dimethyl-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 643006
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C15H24N4O3/c1-11(2)9-12-10-13(22-16-12)14(20)18-5-7-19(8-6-18)15(21)17(3)4/h10-11H,5-9H2,1-4H3
• InChIKey: GUPKSWDEFYSBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine-1-carboxamide
• 别名: 4-[(3-isobutyl-5-isoxazolyl)carbonyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30709827
• LogD (pH = 7.4): 0.30709904
• Log P: 0.30709904
• 摩尔折射率: 83.4087 cm^3
• 极化性: 31.025826 Å^3
• 极化表面积: 69.89 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: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.53
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3