[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 592488
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1oc(cc1)C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C14H21N3O/c1-5-14-15-11(3)13(16-14)9-17(4)8-12-7-6-10(2)18-12/h6-7H,5,8-9H2,1-4H3,(H,15,16)
• InChIKey: LWBWARKRXXDTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.4634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.84252447
• LogD (pH = 7.4): 1.3435327
• Log P: 1.6554255
• 摩尔折射率: 73.2453 cm^3
• 极化性: 27.78062 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -1.93
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5