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

• ChemBase编号: 648315
• 分子式: C24H25N3O3S2
• 平均质量: 467.6036
• 单一同位素质量: 467.13373368
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1cn2c(n1)scc2)C1CCCC1
• InChI: InChI=1S/C24H25N3O3S2/c1-29-21-9-8-17(13-22(21)30-16-19-7-4-11-31-19)14-27(18-5-2-3-6-18)23(28)20-15-26-10-12-32-24(26)25-20/h4,7-13,15,18H,2-3,5-6,14,16H2,1H3
• InChIKey: BKHGLCBVORLVJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8782487
• LogD (pH = 7.4): 4.87828
• Log P: 4.8782806
• 摩尔折射率: 137.4669 cm^3
• 极化性: 48.040375 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.09
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7