6-{[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 786391
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: c1(c(nc[nH]1)C)CSCCNCC1(O)CNCCOC1
• Canonical SMILES: Cc1nc[nH]c1CSCCNCC1(O)CNCCOC1
• InChI: InChI=1S/C13H24N4O2S/c1-11-12(17-10-16-11)6-20-5-3-15-8-13(18)7-14-2-4-19-9-13/h10,14-15,18H,2-9H2,1H3,(H,16,17)
• InChIKey: BCXCWPMNEGOXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.245951
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -7.2470045
• LogD (pH = 7.4): -3.9721584
• Log P: -1.2922904
• 摩尔折射率: 81.7099 cm^3
• 极化性: 32.19127 Å^3
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.14
• LOG S: 0.52
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 7