6-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 757187
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c12nc(cn1CCS2)CNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCc2cn3c(n2)SCC3)CNCCOC1
• InChI: InChI=1S/C12H20N4O2S/c17-12(7-13-1-3-18-9-12)8-14-5-10-6-16-2-4-19-11(16)15-10/h6,13-14,17H,1-5,7-9H2
• InChIKey: QHOYMNHYYIFIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-{[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.300917
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.783564
• LogD (pH = 7.4): -2.5539935
• Log P: -0.68994075
• 摩尔折射率: 74.7527 cm^3
• 极化性: 29.630917 Å^3
• 极化表面积: 71.34 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: 5
• 质子供体: 3
• Log P: -1.52
• LOG S: 0.55
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4