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

• ChemBase编号: 826144
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1c([nH]cc1)CN(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1ncc[nH]1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C14H19N3O/c1-12-3-5-13(6-4-12)18-10-9-17(2)11-14-15-7-8-16-14/h3-8H,9-11H2,1-2H3,(H,15,16)
• InChIKey: NHJUSOPDMCETHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)[2-(4-methylphenoxy)ethyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)[2-(4-methylphenoxy)ethyl]amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[2-(4-methylphenoxy)ethyl]amine

理论计算性质

JChem

• Acid pKa: 12.6187105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6296944
• LogD (pH = 7.4): 1.9088552
• Log P: 2.02681
• 摩尔折射率: 72.4759 cm^3
• 极化性: 28.072577 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: 2.34
• LOG S: -1.98
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6