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

• ChemBase编号: 734644
• 分子式: C18H16F3N3O3S
• 平均质量: 411.3981496
• 单一同位素质量: 411.08644705
• SMILES: n12c(C(=O)N(CC(=O)OCC)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H16F3N3O3S/c1-3-27-15(25)9-23(2)16(26)14-10-28-17-22-13(8-24(14)17)11-4-6-12(7-5-11)18(19,20)21/h4-8,10H,3,9H2,1-2H3
• InChIKey: KGSYBNJDPYVRAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9012651
• LogD (pH = 7.4): 2.9028337
• Log P: 2.9028537
• 摩尔折射率: 108.6019 cm^3
• 极化性: 36.911003 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 3.51
• LOG S: -6.06
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4