[2-(azepan-1-yl)ethyl](ethyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 779879
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(n(cnc1)C)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1cncn1C)CCN1CCCCCC1
• InChI: InChI=1S/C15H28N4/c1-3-18(13-15-12-16-14-17(15)2)10-11-19-8-6-4-5-7-9-19/h12,14H,3-11,13H2,1-2H3
• InChIKey: ZYFYRZWHIUWCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](ethyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](ethyl)[(3-methylimidazol-4-yl)methyl]amine
• 别名: (2-azepan-1-ylethyl)ethyl[(1-methyl-1H-imidazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2298834
• LogD (pH = 7.4): -0.7026061
• Log P: 1.610237
• 摩尔折射率: 81.8404 cm^3
• 极化性: 31.49443 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.8
• LOG S: -1.66
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6