N-[(2-ethoxyphenyl)methyl]-N-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}cyclopropanamine

• ChemBase编号: 760795
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(C1CC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C1CC1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C23H27N3O2/c1-3-28-22-7-5-4-6-18(22)16-25(19-8-9-19)17-23-24-14-15-26(23)20-10-12-21(27-2)13-11-20/h4-7,10-15,19H,3,8-9,16-17H2,1-2H3
• InChIKey: QRGKENAEJQGGKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0678022
• LogD (pH = 7.4): 3.9403384
• Log P: 3.9824767
• 摩尔折射率: 121.3749 cm^3
• 极化性: 43.90795 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.64
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9