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

• ChemBase编号: 331079
• 分子式: C18H17ClN4O2S
• 平均质量: 388.87118
• 单一同位素质量: 388.07607448
• SMILES: c1(n2c(nc(c2)c2c(Cl)cccc2)sc1)C(=O)N1C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1NCCN(C1(C)C)C(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN4O2S/c1-18(2)16(25)20-7-8-23(18)15(24)14-10-26-17-21-13(9-22(14)17)11-5-3-4-6-12(11)19/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)
• InChIKey: AXTOEYCWHLKBNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.27187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3717086
• LogD (pH = 7.4): 2.3730688
• Log P: 2.3730867
• 摩尔折射率: 111.8724 cm^3
• 极化性: 39.207592 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.89
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2