({4-[2-(dimethylamino)ethoxy]phenyl}methyl)(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 555182
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1c([nH]cc1)CN(Cc1ccc(cc1)OCCN(C)C)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C16H24N4O/c1-19(2)10-11-21-15-6-4-14(5-7-15)12-20(3)13-16-17-8-9-18-16/h4-9H,10-13H2,1-3H3,(H,17,18)
• InChIKey: VWJZLZLBRHOZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(dimethylamino)ethoxy]phenyl}methyl)(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: ({4-[2-(dimethylamino)ethoxy]phenyl}methyl)(1H-imidazol-2-ylmethyl)methylamine
• 别名: 2-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 12.618535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7849276
• LogD (pH = 7.4): -0.026775414
• Log P: 1.4547853
• 摩尔折射率: 85.9774 cm^3
• 极化性: 33.359837 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.55
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8