1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 721624
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C17H25N5O2/c1-13(2)10-14-11-15(24-19-14)17(23)22-8-6-21(7-9-22)12-16-18-4-5-20(16)3/h4-5,11,13H,6-10,12H2,1-3H3
• InChIKey: DWYBZVWDGPRVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29313746
• LogD (pH = 7.4): 0.8502138
• Log P: 0.86924374
• 摩尔折射率: 92.4585 cm^3
• 极化性: 34.642643 Å^3
• 极化表面积: 67.4 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: 0.01
• LOG S: -2.94
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5