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

• ChemBase编号: 747629
• 分子式: C18H17F3N4O2S
• 平均质量: 410.4133896
• 单一同位素质量: 410.10243146
• SMILES: n12c(C(=O)N[C@H](C(=O)N)C(C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H17F3N4O2S/c1-9(2)14(15(22)26)24-16(27)13-8-28-17-23-12(7-25(13)17)10-4-3-5-11(6-10)18(19,20)21/h3-9,14H,1-2H3,(H2,22,26)(H,24,27)/t14-/m0/s1
• InChIKey: XFTLDYUPESXVTA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanamide
• IUPAC传统名: (2S)-3-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.906245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8241866
• LogD (pH = 7.4): 2.8257723
• Log P: 2.8257926
• 摩尔折射率: 109.4992 cm^3
• 极化性: 37.320324 Å^3
• 极化表面积: 89.49 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.25
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 4