3-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 318621
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(cc(no1)Cc1ccc(cc1)OC)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C16H20N2O3/c1-11(2)10-17-16(19)15-9-13(18-21-15)8-12-4-6-14(20-3)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H,17,19)
• InChIKey: OBLWXBGILSPAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-isobutyl-3-(4-methoxybenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.434367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3844497
• LogD (pH = 7.4): 2.3844151
• Log P: 2.3844507
• 摩尔折射率: 80.8734 cm^3
• 极化性: 30.40372 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.1
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4