[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine

• ChemBase编号: 843908
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1occc1)C(C(C)C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(C(C(C)C)C)Cc1ccco1)C
• InChI: InChI=1S/C17H27N3O/c1-6-17-18-13(4)16(19-17)11-20(14(5)12(2)3)10-15-8-7-9-21-15/h7-9,12,14H,6,10-11H2,1-5H3,(H,18,19)
• InChIKey: JFPPOPGTJMUVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• 别名: (1,2-dimethylpropyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](2-furylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.462916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.37577143
• LogD (pH = 7.4): 2.1180034
• Log P: 3.1167424
• 摩尔折射率: 86.2586 cm^3
• 极化性: 33.385773 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.32
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 7