N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 487380
• 分子式: C18H14F3N5O2S
• 平均质量: 421.3962696
• 单一同位素质量: 421.08203037
• SMILES: n12c(C(=O)N(Cc3nc(on3)C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H14F3N5O2S/c1-10-22-15(24-28-10)8-25(2)16(27)14-9-29-17-23-13(7-26(14)17)11-4-3-5-12(6-11)18(19,20)21/h3-7,9H,8H2,1-2H3
• InChIKey: VEMCXQKHRXGWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1504574
• LogD (pH = 7.4): 3.1519995
• Log P: 3.1520193
• 摩尔折射率: 112.1797 cm^3
• 极化性: 37.135178 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.82
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4