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

• ChemBase编号: 687981
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(nc(c(o1)C)Cn1cc(nc1)C(=O)OC)c1c(C)cccc1
• Canonical SMILES: COC(=O)c1ncn(c1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H17N3O3/c1-11-6-4-5-7-13(11)16-19-14(12(2)23-16)8-20-9-15(18-10-20)17(21)22-3/h4-7,9-10H,8H2,1-3H3
• InChIKey: YGNIIEMAGHNKNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.742787
• LogD (pH = 7.4): 2.7532334
• Log P: 2.7533686
• 摩尔折射率: 95.6551 cm^3
• 极化性: 32.721176 Å^3
• 极化表面积: 70.15 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.41
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5