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

• ChemBase编号: 651832
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H18N4O3S/c1-12-16(22-9-10-26-18(22)19-12)17(24)20-7-8-21(15(23)11-20)13-3-5-14(25-2)6-4-13/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: FBGRUTKGTVBWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5889543
• LogD (pH = 7.4): 0.5897592
• Log P: 0.58976954
• 摩尔折射率: 108.8252 cm^3
• 极化性: 36.59836 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.19
• LOG S: -3.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3