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

• ChemBase编号: 757876
• 分子式: C18H16F3N3O2S
• 平均质量: 395.3987496
• 单一同位素质量: 395.09153243
• SMILES: c1(n2c(nc(c2)c2cc(C(F)(F)F)ccc2)sc1)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C1COCC1
• InChI: InChI=1S/C18H16F3N3O2S/c1-23(13-5-6-26-9-13)16(25)15-10-27-17-22-14(8-24(15)17)11-3-2-4-12(7-11)18(19,20)21/h2-4,7-8,10,13H,5-6,9H2,1H3
• InChIKey: KWVCBDLEJRXWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.821807
• LogD (pH = 7.4): 2.8233747
• Log P: 2.8233948
• 摩尔折射率: 106.6097 cm^3
• 极化性: 36.053555 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3