methyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 398322
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: c1(nc(c(o1)C)Cn1cc(nc1)C(=O)OC)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)Cn1cnc(c1)C(=O)OC)F
• InChI: InChI=1S/C17H16FN3O4/c1-10-14(7-21-8-15(19-9-21)17(22)24-3)20-16(25-10)12-6-11(23-2)4-5-13(12)18/h4-6,8-9H,7H2,1-3H3
• InChIKey: SKJQTNZRTLDFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: methyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}imidazole-4-carboxylate
• 别名: methyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2143993
• LogD (pH = 7.4): 2.2248428
• Log P: 2.2249777
• 摩尔折射率: 97.2935 cm^3
• 极化性: 33.233654 Å^3
• 极化表面积: 79.38 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: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6