ethyl 4-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 555468
• 分子式: C19H19ClN4O3S
• 平均质量: 418.89716
• 单一同位素质量: 418.08663917
• SMILES: n12c(C(=O)N3CCN(C(=O)OCC)CC3)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O3S/c1-2-27-19(26)23-8-6-22(7-9-23)17(25)16-12-28-18-21-15(11-24(16)18)13-4-3-5-14(20)10-13/h3-5,10-12H,2,6-9H2,1H3
• InChIKey: PNBLFEHBVMZLPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6968992
• LogD (pH = 7.4): 2.6984577
• Log P: 2.6984777
• 摩尔折射率: 118.5242 cm^3
• 极化性: 41.751015 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -6.1
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2