5-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 497826
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: o1c(C(=O)NCc2noc(c2)C)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H16N2O4/c1-11-9-13(19-23-11)10-18-17(20)16-8-7-15(22-16)12-3-5-14(21-2)6-4-12/h3-9H,10H2,1-2H3,(H,18,20)
• InChIKey: AJPBFUSPPSVHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-[(5-methyl-3-isoxazolyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.306503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8874145
• LogD (pH = 7.4): 1.8874156
• Log P: 1.8874158
• 摩尔折射率: 84.583 cm^3
• 极化性: 32.68696 Å^3
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.27
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 4