3-(3-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 367083
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: n1c(c[nH]c1)CCNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H20ClN3O/c21-17-8-4-7-16(11-17)19(15-5-2-1-3-6-15)12-20(25)23-10-9-18-13-22-14-24-18/h1-8,11,13-14,19H,9-10,12H2,(H,22,24)(H,23,25)
• InChIKey: AEMAQMMRIUGHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.096568
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6325517
• LogD (pH = 7.4): 3.3696249
• Log P: 3.4216516
• 摩尔折射率: 99.8785 cm^3
• 极化性: 38.6029 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.4
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7