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

• ChemBase编号: 332953
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(n(ccn1)C)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1nccn1C)CCN1CCCCCC1
• InChI: InChI=1S/C15H28N4/c1-3-18(14-15-16-8-11-17(15)2)12-13-19-9-6-4-5-7-10-19/h8,11H,3-7,9-10,12-14H2,1-2H3
• InChIKey: DBYKHMPOOXQSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](ethyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: (2-azepan-1-ylethyl)ethyl[(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): -2.0837038
• LogD (pH = 7.4): -0.48445383
• Log P: 1.7634023
• 摩尔折射率: 81.2899 cm^3
• 极化性: 31.4953 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: 2.56
• LOG S: -2.31
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6