3-(4-methoxyphenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 773947
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc[nH]c1C)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nc[nH]c1C
• InChI: InChI=1S/C21H23N3O2/c1-15-20(24-14-23-15)13-22-21(25)12-19(16-6-4-3-5-7-16)17-8-10-18(26-2)11-9-17/h3-11,14,19H,12-13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: GENXODXYOXSRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.31555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7364371
• LogD (pH = 7.4): 2.5319207
• Log P: 2.6224844
• 摩尔折射率: 101.9872 cm^3
• 极化性: 39.18332 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.41
• LOG S: -3.81
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7