methyl 4-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate

• ChemBase编号: 535873
• 分子式: C17H16ClN3O3S
• 平均质量: 377.84524
• 单一同位素质量: 377.06009007
• SMILES: n12c(nc(c2)c2cc(Cl)ccc2)scc1C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C17H16ClN3O3S/c1-24-15(22)6-3-7-19-16(23)14-10-25-17-20-13(9-21(14)17)11-4-2-5-12(18)8-11/h2,4-5,8-10H,3,6-7H2,1H3,(H,19,23)
• InChIKey: KWRXWIUKHQVAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
• IUPAC传统名: methyl 4-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
• 别名: methyl 4-({[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 15.012624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.57262
• LogD (pH = 7.4): 2.5742195
• Log P: 2.57424
• 摩尔折射率: 107.2421 cm^3
• 极化性: 37.649643 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.24
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6