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

• ChemBase编号: 849079
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(C(=O)N2CCN(Cc3nc(sc3)C)CC2)nocc1
• Canonical SMILES: O=C(c1ccon1)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C13H16N4O2S/c1-10-14-11(9-20-10)8-16-3-5-17(6-4-16)13(18)12-2-7-19-15-12/h2,7,9H,3-6,8H2,1H3
• InChIKey: GVRMQWYWZWSDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,2-oxazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,2-oxazole-3-carbonyl)piperazine
• 别名: 1-(3-isoxazolylcarbonyl)-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): 0.33777267
• LogD (pH = 7.4): 0.45483932
• Log P: 0.45655605
• 摩尔折射率: 75.7894 cm^3
• 极化性: 28.380352 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -0.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3