[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 467356
• 分子式: C15H26ClN3O
• 平均质量: 299.83944
• 单一同位素质量: 299.17644015
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(CC1CCOCC1)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(CC1CCOCC1)C
• InChI: InChI=1S/C15H26ClN3O/c1-3-4-5-14-17-13(15(16)18-14)11-19(2)10-12-6-8-20-9-7-12/h12H,3-11H2,1-2H3,(H,17,18)
• InChIKey: YGDMAOLWXWEOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• 别名: 1-(2-butyl-5-chloro-1H-imidazol-4-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 极化性: 32.55368 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.318725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50720066
• LogD (pH = 7.4): 2.061495
• Log P: 2.3312244
• 摩尔折射率: 83.4023 cm^3

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.76