(2-methoxyethyl)(methyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 596073
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1c([nH]cc1CN(CCOC)C)c1ccccc1
• Canonical SMILES: COCCN(Cc1nc([nH]c1)c1ccccc1)C
• InChI: InChI=1S/C14H19N3O/c1-17(8-9-18-2)11-13-10-15-14(16-13)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,15,16)
• InChIKey: CPZVEOXVOATVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)(methyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• 别名: (2-methoxyethyl)methyl[(2-phenyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.99
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.0118364645
• LogD (pH = 7.4): 1.563629
• Log P: 1.8554392
• 摩尔折射率: 83.1784 cm^3
• 极化性: 28.849894 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
• Acid pKa: 12.195381
• 质子受体: 3