3-(1H-imidazol-5-yl)-N-[(2-methoxyphenyl)methyl]-N-propyl-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 863827
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(C(n1cccc1)Cc1[nH]cnc1)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)C(n1cccc1)Cc1cnc[nH]1)Cc1ccccc1OC
• InChI: InChI=1S/C21H26N4O2/c1-3-10-25(15-17-8-4-5-9-20(17)27-2)21(26)19(24-11-6-7-12-24)13-18-14-22-16-23-18/h4-9,11-12,14,16,19H,3,10,13,15H2,1-2H3,(H,22,23)
• InChIKey: UEXUYLCYGIYRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-5-yl)-N-[(2-methoxyphenyl)methyl]-N-propyl-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: 3-(3H-imidazol-4-yl)-N-[(2-methoxyphenyl)methyl]-N-propyl-2-(pyrrol-1-yl)propanamide
• 别名: 3-(1H-imidazol-5-yl)-N-(2-methoxybenzyl)-N-propyl-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.914117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1124325
• LogD (pH = 7.4): 2.5770326
• Log P: 2.6392512
• 摩尔折射率: 105.8177 cm^3
• 极化性: 40.649506 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.06
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 9