methyl[(1-methyl-1H-imidazol-2-yl)methyl]{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine

• ChemBase编号: 835376
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ccn1)C)CN(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1nccn1C)C
• InChI: InChI=1S/C17H23N3O/c1-4-7-15-8-5-6-9-16(15)21-13-12-19(2)14-17-18-10-11-20(17)3/h4-6,8-11H,1,7,12-14H2,2-3H3
• InChIKey: SQKSVCKMXQVNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl]{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• 别名: 2-(2-allylphenoxy)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5581177
• LogD (pH = 7.4): 2.7241826
• Log P: 2.8356354
• 摩尔折射率: 86.6187 cm^3
• 极化性: 33.362293 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.78
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8