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

• ChemBase编号: 523736
• 分子式: C13H20ClN5O
• 平均质量: 297.7838
• 单一同位素质量: 297.13563797
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C13H20ClN5O/c1-4-5-6-11-15-10(13(14)16-11)7-19(3)8-12-18-17-9(2)20-12/h4-8H2,1-3H3,(H,15,16)
• InChIKey: QHVLLRDPQCPVNP-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-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-(2-butyl-5-chloro-1H-imidazol-4-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 10.318114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5405706
• LogD (pH = 7.4): 0.8063457
• Log P: 0.81158173
• 摩尔折射率: 79.4147 cm^3
• 极化性: 29.899767 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.26
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7