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

• ChemBase编号: 435431
• 分子式: C12H22N4O2S
• 平均质量: 286.39368
• 单一同位素质量: 286.14634696
• SMILES: c1(n(c(cn1)CNCC1(O)CNCCOC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNCC1(O)CNCCOC1
• InChI: InChI=1S/C12H22N4O2S/c1-16-10(6-15-11(16)19-2)5-14-8-12(17)7-13-3-4-18-9-12/h6,13-14,17H,3-5,7-9H2,1-2H3
• InChIKey: HCFITJAMJKSMSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.300976
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.797658
• LogD (pH = 7.4): -2.3490975
• Log P: -0.42020115
• 摩尔折射率: 76.9182 cm^3
• 极化性: 30.350388 Å^3
• 极化表面积: 71.34 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: 5
• 质子供体: 3
• Log P: -0.74
• LOG S: 0.54
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5