N-[(3-ethoxyphenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 357595
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N3O/c1-3-21-16-6-4-5-14(11-16)12-20(15-7-8-15)13-17-18-9-10-19(17)2/h4-6,9-11,15H,3,7-8,12-13H2,1-2H3
• InChIKey: GETAZYDZTVWTSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3083895
• LogD (pH = 7.4): 2.3934028
• Log P: 2.4821894
• 摩尔折射率: 84.8148 cm^3
• 极化性: 32.863503 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.39
• LOG S: -2.32
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7