(furan-2-ylmethyl)(1H-imidazol-4-ylmethyl)(3-methylbutan-2-yl)amine

• ChemBase编号: 599763
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: N(Cc1nc[nH]c1)(Cc1occc1)C(C(C)C)C
• Canonical SMILES: CC(N(Cc1nc[nH]c1)Cc1ccco1)C(C)C
• InChI: InChI=1S/C14H21N3O/c1-11(2)12(3)17(8-13-7-15-10-16-13)9-14-5-4-6-18-14/h4-7,10-12H,8-9H2,1-3H3,(H,15,16)
• InChIKey: MEGNGGJBCRQLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90833
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.20944823
• LogD (pH = 7.4): 1.7859954
• Log P: 2.3232424
• 摩尔折射率: 72.1998 cm^3
• 极化性: 28.01177 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.14
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 6