[2-(3,5-dimethylphenoxy)ethyl]({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine

• ChemBase编号: 767567
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(n(ccn1)CCOC)CN(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: COCCn1ccnc1CN(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H27N3O2/c1-15-11-16(2)13-17(12-15)23-10-7-20(3)14-18-19-5-6-21(18)8-9-22-4/h5-6,11-13H,7-10,14H2,1-4H3
• InChIKey: KVNQRUWQYUCWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethylphenoxy)ethyl]({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine
• IUPAC传统名: [2-(3,5-dimethylphenoxy)ethyl]({[1-(2-methoxyethyl)imidazol-2-yl]methyl})methylamine
• 别名: 2-(3,5-dimethylphenoxy)-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): 1.4268049
• LogD (pH = 7.4): 2.6046567
• Log P: 2.716932
• 摩尔折射率: 93.4573 cm^3
• 极化性: 35.969223 Å^3
• 极化表面积: 39.52 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: 2.65
• LOG S: -2.77
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9