(2-methoxyethyl)[(4-methyl-1H-imidazol-5-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase编号: 764829
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(nc[nH]1)C)CN(C/C=C/c1ccccc1)CCOC
• Canonical SMILES: COCCN(Cc1[nH]cnc1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-15-17(19-14-18-15)13-20(11-12-21-2)10-6-9-16-7-4-3-5-8-16/h3-9,14H,10-13H2,1-2H3,(H,18,19)/b9-6+
• InChIKey: DICAHTULPYNNHS-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methyl-1H-imidazol-5-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC传统名: (2-methoxyethyl)[(5-methyl-3H-imidazol-4-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amine
• 别名: (2-methoxyethyl)[(4-methyl-1H-imidazol-5-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amine

理论计算性质

JChem

• Acid pKa: 14.055388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2470892
• LogD (pH = 7.4): 1.834897
• Log P: 2.134957
• 摩尔折射率: 87.9992 cm^3
• 极化性: 33.460293 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.41
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8