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

• ChemBase编号: 611960
• 分子式: C12H22N4O2S
• 平均质量: 286.39368
• 单一同位素质量: 286.14634696
• SMILES: c1(n(ccn1)C)SCCNCC1(O)CNCCOC1
• Canonical SMILES: Cn1ccnc1SCCNCC1(O)CNCCOC1
• InChI: InChI=1S/C12H22N4O2S/c1-16-5-2-15-11(16)19-7-4-14-9-12(17)8-13-3-6-18-10-12/h2,5,13-14,17H,3-4,6-10H2,1H3
• InChIKey: OJJKOYULNDHRJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.624113
• LogD (pH = 7.4): -2.8450165
• Log P: -0.52263993
• 摩尔折射率: 76.7203 cm^3
• 极化性: 30.354284 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.43
• LOG S: 0.36
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6