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

• ChemBase编号: 513344
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)F)sc1)C(=O)N1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2S/c1-2-14-16(24)20-7-8-22(14)17(25)15-10-26-18-21-13(9-23(15)18)11-3-5-12(19)6-4-11/h3-6,9-10,14H,2,7-8H2,1H3,(H,20,24)
• InChIKey: QRJRYJOOZXVOOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9999123
• LogD (pH = 7.4): 2.00148
• Log P: 2.0015004
• 摩尔折射率: 107.0947 cm^3
• 极化性: 37.000675 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: 2.91
• LOG S: -3.39
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2