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

• ChemBase编号: 435666
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(n(ccn1)CCOC)CN(CCn1cncc1)C
• Canonical SMILES: COCCn1ccnc1CN(CCn1cncc1)C
• InChI: InChI=1S/C13H21N5O/c1-16(7-8-17-5-3-14-12-17)11-13-15-4-6-18(13)9-10-19-2/h3-6,12H,7-11H2,1-2H3
• InChIKey: XDFJJEDTMYAABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl]({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl]({[1-(2-methoxyethyl)imidazol-2-yl]methyl})methylamine
• 别名: 2-(1H-imidazol-1-yl)-N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5692834
• LogD (pH = 7.4): -0.21335334
• Log P: -0.047033515
• 摩尔折射率: 74.7632 cm^3
• 极化性: 28.50156 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -1.47
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8