N-[(3-ethoxyphenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

• ChemBase编号: 639619
• 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)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N3O/c1-3-21-16-6-4-5-14(9-16)10-20(15-7-8-15)11-17-13(2)18-12-19-17/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: KWVQQNBZSKDBNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1305782
• LogD (pH = 7.4): 1.8127192
• Log P: 2.2367182
• 摩尔折射率: 85.0601 cm^3
• 极化性: 32.867798 Å^3
• 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

Provided by Chembridge

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