ethyl[(1-methyl-1H-imidazol-2-yl)methyl][3-(5-methylfuran-2-yl)butyl]amine

• ChemBase编号: 606799
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(n(ccn1)C)CN(CCC(c1oc(cc1)C)C)CC
• Canonical SMILES: CCN(Cc1nccn1C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O/c1-5-19(12-16-17-9-11-18(16)4)10-8-13(2)15-7-6-14(3)20-15/h6-7,9,11,13H,5,8,10,12H2,1-4H3
• InChIKey: IKIGGLMQFNPASL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.24920872
• LogD (pH = 7.4): 1.8653237
• Log P: 2.3763993
• 摩尔折射率: 82.6626 cm^3
• 极化性: 31.465225 Å^3
• 极化表面积: 34.2 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: 0
• Log P: 3.02
• LOG S: -2.78
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7