3-ethyl-4-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 470950
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)C)sc1)C(=O)N1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-3-15-17(24)20-8-9-22(15)18(25)16-11-26-19-21-14(10-23(16)19)13-6-4-12(2)5-7-13/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,20,24)
• InChIKey: XFTIKYAACYQKOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.635597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3706298
• LogD (pH = 7.4): 2.3721995
• Log P: 2.3722198
• 摩尔折射率: 111.9195 cm^3
• 极化性: 39.06 Å^3
• 极化表面积: 66.71 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.57
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2