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

• ChemBase编号: 720252
• 分子式: C11H20N4O2
• 平均质量: 240.3021
• 单一同位素质量: 240.1586259
• SMILES: n1c(c[nH]c1)CCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCc2c[nH]cn2)CNCCOC1
• InChI: InChI=1S/C11H20N4O2/c16-11(7-13-3-4-17-8-11)6-12-2-1-10-5-14-9-15-10/h5,9,12-13,16H,1-4,6-8H2,(H,14,15)
• InChIKey: FLJPDXKDLLMRNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.273102
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -7.243747
• LogD (pH = 7.4): -4.134067
• Log P: -1.5578609
• 摩尔折射率: 64.089 cm^3
• 极化性: 25.451868 Å^3
• 极化表面积: 82.2 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: 4
• Log P: -1.95
• LOG S: 0.62
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 5