N-(prop-2-en-1-yl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 833711
• 分子式: C16H12F3N3OS
• 平均质量: 351.3461896
• 单一同位素质量: 351.06531768
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3OS/c1-2-6-20-14(23)13-9-24-15-21-12(8-22(13)15)10-4-3-5-11(7-10)16(17,18)19/h2-5,7-9H,1,6H2,(H,20,23)
• InChIKey: YHTAQOCQQGHCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(prop-2-en-1-yl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-allyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.014876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4281254
• LogD (pH = 7.4): 3.4297218
• Log P: 3.4297423
• 摩尔折射率: 97.2656 cm^3
• 极化性: 32.113323 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.23
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4