methyl 2-(3-oxo-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-yl)acetate

• ChemBase编号: 455266
• 分子式: C19H18N4O4S
• 平均质量: 398.43562
• 单一同位素质量: 398.10487608
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C19H18N4O4S/c1-27-16(24)9-14-17(25)20-7-8-22(14)18(26)15-11-28-19-21-13(10-23(15)19)12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,20,25)
• InChIKey: FUDCDFLIYTZIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-oxo-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(3-oxo-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-yl)acetate
• 别名: methyl {3-oxo-1-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-2-piperazinyl}acetate

理论计算性质

JChem

• Acid pKa: 13.46612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8387794
• LogD (pH = 7.4): 0.84033793
• Log P: 0.8403582
• 摩尔折射率: 113.1588 cm^3
• 极化性: 39.952667 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.79
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4