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

• ChemBase编号: 565043
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1(n(ccn1)CCOC)CN(CCN1CCCCCC1)CC
• Canonical SMILES: COCCn1ccnc1CN(CCN1CCCCCC1)CC
• InChI: InChI=1S/C17H32N4O/c1-3-19(12-13-20-9-6-4-5-7-10-20)16-17-18-8-11-21(17)14-15-22-2/h8,11H,3-7,9-10,12-16H2,1-2H3
• InChIKey: BOMDFBMYNVKXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](ethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](ethyl){[1-(2-methoxyethyl)imidazol-2-yl]methyl}amine
• 别名: (2-azepan-1-ylethyl)ethyl{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1069953
• LogD (pH = 7.4): -0.5286406
• Log P: 1.7164268
• 摩尔折射率: 92.3334 cm^3
• 极化性: 35.860237 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.44
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9