5-(2,6-dimethylphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 549628
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCc1nccn1C
• InChI: InChI=1S/C18H20N4O3/c1-12-5-4-6-13(2)17(12)24-11-14-9-15(21-25-14)18(23)20-10-16-19-7-8-22(16)3/h4-9H,10-11H2,1-3H3,(H,20,23)
• InChIKey: OWMBCOKNMPAOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.100777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6626049
• LogD (pH = 7.4): 2.1965435
• Log P: 2.2144492
• 摩尔折射率: 93.9299 cm^3
• 极化性: 34.838192 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 2.15
• LOG S: -5.06
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6