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

• ChemBase编号: 678159
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]c(nc1C)CC)CN(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C19H27N3O/c1-4-19-20-14(3)18(21-19)13-22(16-8-9-16)12-15-6-10-17(11-7-15)23-5-2/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,20,21)
• InChIKey: PJCWQUYUMJJGAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5321196
• LogD (pH = 7.4): 2.5121598
• Log P: 3.0603187
• 摩尔折射率: 94.1277 cm^3
• 极化性: 36.477287 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.38
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8