2-(2-methoxy-4-methylphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 402070
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1n(ccn1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C18H20N4O4/c1-12-4-5-14(15(8-12)24-3)25-11-17-21-13(10-26-17)18(23)20-9-16-19-6-7-22(16)2/h4-8,10H,9,11H2,1-3H3,(H,20,23)
• InChIKey: HEAGFDJOOMWTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.131164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72202367
• LogD (pH = 7.4): 1.2559626
• Log P: 1.273868
• 摩尔折射率: 94.0688 cm^3
• 极化性: 35.617844 Å^3
• 极化表面积: 91.41 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: 1
• Log P: 1.37
• LOG S: -4.18
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6