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

• ChemBase编号: 822206
• 分子式: C16H14FN3O3S
• 平均质量: 347.3640632
• 单一同位素质量: 347.07399054
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3O3S/c1-23-14(21)6-7-18-15(22)13-9-24-16-19-12(8-20(13)16)10-2-4-11(17)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,22)
• InChIKey: BFDDEXYZKOHZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate
• 别名: methyl N-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.0115385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8225918
• LogD (pH = 7.4): 1.8242152
• Log P: 1.8242359
• 摩尔折射率: 97.8987 cm^3
• 极化性: 33.630314 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5