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

• ChemBase编号: 396624
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(C(=O)N2CCN(Cc3nc(sc3)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)8-14-9-16(23-19-14)17(22)21-6-4-20(5-7-21)10-15-11-24-13(3)18-15/h9,11-12H,4-8,10H2,1-3H3
• InChIKey: UVSPMLDUGVZTOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4590384
• LogD (pH = 7.4): 1.5528631
• Log P: 1.5542006
• 摩尔折射率: 94.4069 cm^3
• 极化性: 35.621353 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: 0.3
• LOG S: -3.31
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5