1-(3,5-dimethylphenyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-2-one

• ChemBase编号: 777312
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H18N4O2S/c1-12-7-13(2)9-14(8-12)22-4-3-20(11-16(22)23)17(24)15-10-21-5-6-25-18(21)19-15/h5-10H,3-4,11H2,1-2H3
• InChIKey: ZLXBWGXBELKWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289451
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.108731
• LogD (pH = 7.4): 2.1087623
• Log P: 2.1087625
• 摩尔折射率: 107.6034 cm^3
• 极化性: 35.812805 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.97
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2