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

• ChemBase编号: 737467
• 分子式: C18H16F3N3O3S
• 平均质量: 411.3981496
• 单一同位素质量: 411.08644705
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O3S/c1-27-15(25)6-3-7-22-16(26)14-10-28-17-23-13(9-24(14)17)11-4-2-5-12(8-11)18(19,20)21/h2,4-5,8-10H,3,6-7H2,1H3,(H,22,26)
• InChIKey: APUAZXIFIKWWBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.013685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8464172
• LogD (pH = 7.4): 2.8480232
• Log P: 2.8480437
• 摩尔折射率: 108.411 cm^3
• 极化性: 36.911972 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6