2,4-dimethyl-N-[4-(5-methylfuran-2-amido)phenyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 633557
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(c(nc(o1)C)C)C(=O)Nc1ccc(NC(=O)c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)NC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H17N3O4/c1-10-4-9-15(24-10)17(22)20-13-5-7-14(8-6-13)21-18(23)16-11(2)19-12(3)25-16/h4-9H,1-3H3,(H,20,22)(H,21,23)
• InChIKey: RCCQRJPLMWCEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(5-methylfuran-2-amido)phenyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(5-methylfuran-2-amido)phenyl]-1,3-oxazole-5-carboxamide
• 别名: 2,4-dimethyl-N-{4-[(5-methyl-2-furoyl)amino]phenyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.375521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5331497
• LogD (pH = 7.4): 1.5331072
• Log P: 1.5331508
• 摩尔折射率: 94.2847 cm^3
• 极化性: 33.762318 Å^3
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.92
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 4