5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 434302
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1=C(CC(O1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)CNC(=O)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)14-9-13(23-19-14)10-18-16(20)15-6-5-12(22-15)7-8-17(3,4)21/h5-6,11,13,21H,9-10H2,1-4H3,(H,18,20)
• InChIKey: XIUHRJCYQKYFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.462379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9941434
• LogD (pH = 7.4): 1.9952675
• Log P: 1.9952822
• 摩尔折射率: 83.348 cm^3
• 极化性: 32.39167 Å^3
• 极化表面积: 84.06 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: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.09
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6