(2-methoxyethyl)(methyl)[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 624881
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C15H21N3O/c1-12-14(11-18(2)9-10-19-3)17-15(16-12)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,16,17)
• InChIKey: GWHKZAKPNOGELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl)[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)(methyl)[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]amine
• 别名: (2-methoxyethyl)methyl[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 12.520326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13912177
• LogD (pH = 7.4): 1.7280757
• Log P: 2.0550005
• 摩尔折射率: 88.3281 cm^3
• 极化性: 30.614235 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: 2.23
• LOG S: -2.6
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5