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

• ChemBase编号: 731959
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-3-5-14(6-4-12)22-10-9-20(11-15(22)23)17(24)16-13(2)21-8-7-19-18(21)25-16/h3-6H,7-11H2,1-2H3
• InChIKey: XBTCPRCTPNBQNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29433
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8405497
• LogD (pH = 7.4): 0.92411536
• Log P: 0.92529285
• 摩尔折射率: 100.4076 cm^3
• 极化性: 37.303932 Å^3
• 极化表面积: 56.22 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: 0.81
• LOG S: -2.49
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2