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

• ChemBase编号: 357900
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1nccn1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H23N3O/c1-14-4-6-15(7-5-14)12-19(10-11-20-3)13-16-17-8-9-18(16)2/h4-9H,10-13H2,1-3H3
• InChIKey: AMMNCTOOUVHIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl][(4-methylphenyl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(1-methylimidazol-2-yl)methyl][(4-methylphenyl)methyl]amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1013997
• LogD (pH = 7.4): 2.1934702
• Log P: 2.283934
• 摩尔折射率: 82.4765 cm^3
• 极化性: 31.691692 Å^3
• 极化表面积: 30.29 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: 2.14
• LOG S: -2.02
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7