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

• ChemBase编号: 839034
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(ccn1)CCOC)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1nccn1CCOC)Cc1ccccc1C
• InChI: InChI=1S/C18H25N3O/c1-4-10-20(14-17-8-6-5-7-16(17)2)15-18-19-9-11-21(18)12-13-22-3/h4-9,11H,1,10,12-15H2,2-3H3
• InChIKey: USSQRDCYOJSRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}[(2-methylphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}[(2-methylphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N-(2-methylbenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8941454
• LogD (pH = 7.4): 2.9379947
• Log P: 3.015184
• 摩尔折射率: 91.6392 cm^3
• 极化性: 35.14398 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.6
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9