3-(2-ethyl-1H-imidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 550126
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(ncc1)CC)CCC(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCn1ccnc1CC)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-3-21-24-12-14-25(21)13-10-22(27)26(16-18-7-6-11-23-15-18)17-19-8-4-5-9-20(19)28-2/h4-9,11-12,14-15H,3,10,13,16-17H2,1-2H3
• InChIKey: UOPDPCCOVWGAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2648433
• LogD (pH = 7.4): 2.133111
• Log P: 2.3310606
• 摩尔折射率: 108.9082 cm^3
• 极化性: 41.96372 Å^3
• 极化表面积: 60.25 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: 2.06
• LOG S: -2.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9