N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 541722
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cccc2c1OCC2)C
• InChI: InChI=1S/C17H20N2O3/c1-11(2)8-14-9-13(19-22-14)10-18-17(20)15-5-3-4-12-6-7-21-16(12)15/h3-5,9,11H,6-8,10H2,1-2H3,(H,18,20)
• InChIKey: AVYLYDUCBZVGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.904816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5539403
• LogD (pH = 7.4): 2.5539412
• Log P: 2.5539412
• 摩尔折射率: 84.1616 cm^3
• 极化性: 31.435223 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.5
• LOG S: -3.53
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5