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

• ChemBase编号: 759955
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1ccc(NC(=O)c2cc(oc2)C)cc1
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1ccc(cc1)NC(=O)c1coc(c1)C
• InChI: InChI=1S/C19H19N3O5/c1-11-8-13(9-26-11)18(23)20-14-4-6-15(7-5-14)21-19(24)17-16(10-25-3)12(2)27-22-17/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: PYFOCIWKAXRROQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.642333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3225532
• LogD (pH = 7.4): 2.32232
• Log P: 2.322556
• 摩尔折射率: 102.5749 cm^3
• 极化性: 36.39488 Å^3
• 极化表面积: 106.6 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: 2
• Log P: 1.28
• LOG S: -2.98
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 6