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

• ChemBase编号: 823979
• 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(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CCOc1ccc(cc1)C
• InChI: InChI=1S/C15H21N3O/c1-12-4-6-14(7-5-12)19-9-8-18(3)10-15-13(2)16-11-17-15/h4-7,11H,8-10H2,1-3H3,(H,16,17)
• InChIKey: UNUYABFLWWLDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25471538
• LogD (pH = 7.4): 1.4804921
• Log P: 2.005015
• 摩尔折射率: 77.6179 cm^3
• 极化性: 29.838648 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.56
• LOG S: -2.27
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6