4-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-ethylpiperazin-2-one

• ChemBase编号: 519771
• 分子式: C18H17ClN4O2S
• 平均质量: 388.87118
• 单一同位素质量: 388.07607448
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O2S/c1-2-14-16(24)20-6-7-22(14)17(25)15-10-26-18-21-13(9-23(15)18)11-4-3-5-12(19)8-11/h3-5,8-10,14H,2,6-7H2,1H3,(H,20,24)
• InChIKey: DZBXQFIPUUSFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.4628432
• 摩尔折射率: 111.6831 cm^3
• 极化性: 39.194294 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
• Acid pKa: 13.59154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4612794
• LogD (pH = 7.4): 2.4628232

Provided by Chembridge

• Log P: 3.48
• LOG S: -3.76
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1