[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 855585
• 分子式: C15H24ClN5O
• 平均质量: 325.83696
• 单一同位素质量: 325.16693809
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H24ClN5O/c1-5-6-7-12-17-11(14(16)18-12)8-21(4)9-13-19-15(10(2)3)22-20-13/h10H,5-9H2,1-4H3,(H,17,18)
• InChIKey: DQVBRFJSSVVILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl][(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: 1-(2-butyl-5-chloro-1H-imidazol-4-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 10.318117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9654362
• LogD (pH = 7.4): 3.2173977
• Log P: 3.2223003
• 摩尔折射率: 88.4903 cm^3
• 极化性: 33.563293 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.22
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8