ethyl[(4-methoxy-2-methylphenyl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 411540
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(n(ccn1)C)CN(Cc1c(cc(cc1)OC)C)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1ccc(cc1C)OC
• InChI: InChI=1S/C16H23N3O/c1-5-19(12-16-17-8-9-18(16)3)11-14-6-7-15(20-4)10-13(14)2/h6-10H,5,11-12H2,1-4H3
• InChIKey: QDEPIOZBQHXWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(4-methoxy-2-methylphenyl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ethyl[(4-methoxy-2-methylphenyl)methyl][(1-methylimidazol-2-yl)methyl]amine
• 别名: N-(4-methoxy-2-methylbenzyl)-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): 1.0146694
• LogD (pH = 7.4): 2.348397
• Log P: 2.5300462
• 摩尔折射率: 82.6448 cm^3
• 极化性: 31.674862 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.62
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6