2-(3,4-dimethoxyphenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

• ChemBase编号: 412033
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(cncc1)CC(NC(=O)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H23N3O3/c1-26-19-9-8-16(12-20(19)27-2)13-21(25)23-18(14-24-11-10-22-15-24)17-6-4-3-5-7-17/h3-12,15,18H,13-14H2,1-2H3,(H,23,25)
• InChIKey: RMOSYCJKLKPUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-[2-(imidazol-1-yl)-1-phenylethyl]acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.378499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8724003
• LogD (pH = 7.4): 2.336805
• Log P: 2.403552
• 摩尔折射率: 103.2342 cm^3
• 极化性: 39.935066 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.87
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6