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

• ChemBase编号: 750156
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: N(C1CC1)(Cc1ncc[nH]1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N3O/c1-2-20-15-5-3-4-13(10-15)11-19(14-6-7-14)12-16-17-8-9-18-16/h3-5,8-10,14H,2,6-7,11-12H2,1H3,(H,17,18)
• InChIKey: IJYUGXLVESJIHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1096982
• LogD (pH = 7.4): 2.1675754
• Log P: 2.2585135
• 摩尔折射率: 79.9181 cm^3
• 极化性: 31.101683 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: 2.38
• LOG S: -2.2
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7