4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 317158
• 分子式: C13H22ClN3O2
• 平均质量: 287.78568
• 单一同位素质量: 287.14005464
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(O)COCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCOCC(C1)O
• InChI: InChI=1S/C13H22ClN3O2/c1-2-3-4-12-15-11(13(14)16-12)8-17-5-6-19-9-10(18)7-17/h10,18H,2-9H2,1H3,(H,15,16)
• InChIKey: CPQCHAQPMAWBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,4-oxazepan-6-ol
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 10.31805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51946044
• LogD (pH = 7.4): 1.0473611
• Log P: 1.0606023
• 摩尔折射率: 75.1458 cm^3
• 极化性: 29.52665 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.95
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5