N-[(2-ethoxyphenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

• ChemBase编号: 349119
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(nc[nH]1)C)CN(C1CC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C1CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N3O/c1-3-21-17-7-5-4-6-14(17)10-20(15-8-9-15)11-16-13(2)18-12-19-16/h4-7,12,15H,3,8-11H2,1-2H3,(H,18,19)
• InChIKey: HYLZWRUURZFTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-[(5-methyl-3H-imidazol-4-yl)methyl]cyclopropanamine
• 别名: N-(2-ethoxybenzyl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.055174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56537795
• LogD (pH = 7.4): 2.0314908
• Log P: 2.2367182
• 摩尔折射率: 85.0601 cm^3
• 极化性: 32.86801 Å^3

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.49