N-{4-[2-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide

• ChemBase编号: 511899
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)OC)c1cc(c(NC(=O)COC)cc1)C
• Canonical SMILES: COCC(=O)Nc1ccc(cc1C)n1ccnc1c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H21N3O4/c1-13-10-15(5-6-16(13)22-19(25)12-26-2)23-9-8-21-20(23)14-4-7-17(24)18(11-14)27-3/h4-11,24H,12H2,1-3H3,(H,22,25)
• InChIKey: OFZBCUVDQUUQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide
• IUPAC传统名: N-{4-[2-(4-hydroxy-3-methoxyphenyl)imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide
• 别名: N-{4-[2-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 9.597879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4440687
• LogD (pH = 7.4): 2.8631363
• Log P: 2.876954
• 摩尔折射率: 123.9097 cm^3
• 极化性: 39.974327 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.59
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6