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

• ChemBase编号: 359202
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C19H20N4O2S/c1-13-4-3-5-15(10-13)11-21-6-7-23(14(2)17(21)24)18(25)16-12-22-8-9-26-19(22)20-16/h3-5,8-10,12,14H,6-7,11H2,1-2H3
• InChIKey: JUNMYMPQOCLUQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.576668
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2305887
• LogD (pH = 7.4): 2.2306197
• Log P: 2.2306201
• 摩尔折射率: 111.8911 cm^3
• 极化性: 37.730843 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3