N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 709466
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H20N4O2S/c22-16(15-12-21-6-8-24-17(21)19-15)18-9-13-3-1-5-20(10-13)11-14-4-2-7-23-14/h2,4,6-8,12-13H,1,3,5,9-11H2,(H,18,22)
• InChIKey: ZOJXXZAFXFJIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1221136
• LogD (pH = 7.4): 0.65107375
• Log P: 1.5671008
• 摩尔折射率: 104.2893 cm^3
• 极化性: 35.001324 Å^3
• 极化表面积: 62.78 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.06
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5