[1-(2-methoxyphenyl)ethyl](methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 490546
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(c(nc[nH]1)C)CN(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(Cc1[nH]cnc1C)C)C
• InChI: InChI=1S/C15H21N3O/c1-11-14(17-10-16-11)9-18(3)12(2)13-7-5-6-8-15(13)19-4/h5-8,10,12H,9H2,1-4H3,(H,16,17)
• InChIKey: FQSNEFLDOOAAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyphenyl)ethyl](methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: [1-(2-methoxyphenyl)ethyl](methyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.055459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.043750565
• LogD (pH = 7.4): 1.5432276
• Log P: 1.8309207
• 摩尔折射率: 77.5191 cm^3
• 极化性: 29.91281 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.81
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5