2-{5-[4-methoxy-3-(methoxymethyl)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylacetamide

• ChemBase编号: 394196
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OC)COC)CC(=O)NC
• Canonical SMILES: COCc1cc(ccc1OC)c1n(cnc1c1ccccc1)CC(=O)NC
• InChI: InChI=1S/C21H23N3O3/c1-22-19(25)12-24-14-23-20(15-7-5-4-6-8-15)21(24)16-9-10-18(27-3)17(11-16)13-26-2/h4-11,14H,12-13H2,1-3H3,(H,22,25)
• InChIKey: GNSWNKXQBHLLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-methoxy-3-(methoxymethyl)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{5-[4-methoxy-3-(methoxymethyl)phenyl]-4-phenylimidazol-1-yl}-N-methylacetamide
• 别名: 2-{5-[4-methoxy-3-(methoxymethyl)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.31235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.057742
• LogD (pH = 7.4): 2.2874124
• Log P: 2.2915761
• 摩尔折射率: 104.5212 cm^3
• 极化性: 42.685097 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7