N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 540150
• 分子式: C25H24FN3O2S
• 平均质量: 449.5403632
• 单一同位素质量: 449.15732624
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1cn2c(n1)scc2)C1CCCC1
• InChI: InChI=1S/C25H24FN3O2S/c26-20-10-8-18(9-11-20)17-31-22-7-3-4-19(14-22)15-29(21-5-1-2-6-21)24(30)23-16-28-12-13-32-25(28)27-23/h3-4,7-14,16,21H,1-2,5-6,15,17H2
• InChIKey: OSNIJLSNJFPFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.265741
• LogD (pH = 7.4): 5.265772
• Log P: 5.2657723
• 摩尔折射率: 134.3302 cm^3
• 极化性: 46.505127 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.24
• LOG S: -6.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7