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

• ChemBase编号: 594377
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C3ON=C(C3)C)cc2)cc(oc1)C
• Canonical SMILES: CC1=NOC(C1)C(=O)Nc1ccc(cc1)NC(=O)c1coc(c1)C
• InChI: InChI=1S/C17H17N3O4/c1-10-7-15(24-20-10)17(22)19-14-5-3-13(4-6-14)18-16(21)12-8-11(2)23-9-12/h3-6,8-9,15H,7H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XITHOGIMORYJCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.736292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9820588
• LogD (pH = 7.4): 1.9879001
• Log P: 1.9879953
• 摩尔折射率: 89.9429 cm^3
• 极化性: 32.72162 Å^3
• 极化表面积: 92.93 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: 1.97
• LOG S: -3.27
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4