N-{3-[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide

• ChemBase编号: 486151
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(c(c2oc(c(c2)C)C)ncc1)c1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)n1ccnc1c1oc(c(c1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-12-10-17(25-14(12)3)19-20-8-9-22(19)16-7-5-6-15(13(16)2)21-18(23)11-24-4/h5-10H,11H2,1-4H3,(H,21,23)
• InChIKey: FQYHUHFXOUIDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide
• IUPAC传统名: N-{3-[2-(4,5-dimethylfuran-2-yl)imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide
• 别名: N-{3-[2-(4,5-dimethyl-2-furyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.999316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0614746
• LogD (pH = 7.4): 3.1107457
• Log P: 3.1114202
• 摩尔折射率: 118.0474 cm^3
• 极化性: 37.259167 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.49
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5