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

• ChemBase编号: 364740
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(nc(c(o1)C)Cn1cc(nc1)C(=O)OC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COC(=O)c1ncn(c1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C19H21N3O5/c1-11-16(24-3)7-6-13(17(11)25-4)18-21-14(12(2)27-18)8-22-9-15(20-10-22)19(23)26-5/h6-7,9-10H,8H2,1-5H3
• InChIKey: GGCBWTBNEUSGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4274464
• LogD (pH = 7.4): 2.4378908
• Log P: 2.438026
• 摩尔折射率: 108.5815 cm^3
• 极化性: 37.798 Å^3
• 极化表面积: 88.61 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: 7
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.66
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 7