3-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 679492
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(c(n(c1)CCC(=O)N)c1cc(C(N(C)C)C)ccc1)c1ccccc1
• Canonical SMILES: NC(=O)CCn1cnc(c1c1cccc(c1)C(N(C)C)C)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16(25(2)3)18-10-7-11-19(14-18)22-21(17-8-5-4-6-9-17)24-15-26(22)13-12-20(23)27/h4-11,14-16H,12-13H2,1-3H3,(H2,23,27)
• InChIKey: YRFAZGUCODFTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: 3-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenylimidazol-1-yl)propanamide
• 别名: 3-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.355314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6221592
• LogD (pH = 7.4): 1.0003108
• Log P: 2.9447792
• 摩尔折射率: 109.2551 cm^3
• 极化性: 44.777798 Å^3
• 极化表面积: 64.15 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: 2.63
• LOG S: -4.08
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7