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

• ChemBase编号: 860263
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(cc(no1)CNC(=O)c1ccc(C#CC(O)(C)C)cc1)c1occc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C20H18N2O4/c1-20(2,24)10-9-14-5-7-15(8-6-14)19(23)21-13-16-12-18(26-22-16)17-4-3-11-25-17/h3-8,11-12,24H,13H2,1-2H3,(H,21,23)
• InChIKey: CXQKWKHHRATLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.664483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2491715
• LogD (pH = 7.4): 2.2491715
• Log P: 2.2491717
• 摩尔折射率: 94.4749 cm^3
• 极化性: 37.13246 Å^3
• 极化表面积: 88.5 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: 1.81
• LOG S: -3.3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6