N-[4-(2-hydroxy-3-methylbutanamido)phenyl]-5-methylfuran-3-carboxamide

• ChemBase编号: 645349
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C(C(C)C)O)cc2)cc(oc1)C
• Canonical SMILES: CC(C(C(=O)Nc1ccc(cc1)NC(=O)c1coc(c1)C)O)C
• InChI: InChI=1S/C17H20N2O4/c1-10(2)15(20)17(22)19-14-6-4-13(5-7-14)18-16(21)12-8-11(3)23-9-12/h4-10,15,20H,1-3H3,(H,18,21)(H,19,22)
• InChIKey: ZXQQCEQELHXVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-hydroxy-3-methylbutanamido)phenyl]-5-methylfuran-3-carboxamide
• IUPAC传统名: N-[4-(2-hydroxy-3-methylbutanamido)phenyl]-5-methylfuran-3-carboxamide
• 别名: N-{4-[(2-hydroxy-3-methylbutanoyl)amino]phenyl}-5-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.181658
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2816591
• LogD (pH = 7.4): 2.2816525
• Log P: 2.2816594
• 摩尔折射率: 89.3093 cm^3
• 极化性: 32.62415 Å^3
• 极化表面积: 91.57 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: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.14
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5