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

• ChemBase编号: 559537
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1[nH]c(nc1C)CC)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H27N3O/c1-5-18-19-15(3)17(20-18)13-21(10-11-22-4)12-16-8-6-14(2)7-9-16/h6-9H,5,10-13H2,1-4H3,(H,19,20)
• InChIKey: FUKWCUDTKZHOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.463149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39669228
• LogD (pH = 7.4): 2.3688824
• Log P: 2.8620634
• 摩尔折射率: 91.7894 cm^3
• 极化性: 35.30582 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: 3.14
• LOG S: -3.08
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8