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

• ChemBase编号: 328727
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(C(=O)N(CC(C)C)C)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H22N2O3/c1-12(2)11-19(3)17(20)16-10-14(18-22-16)9-13-5-7-15(21-4)8-6-13/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: QNYFBFITRDAAGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6081264
• LogD (pH = 7.4): 2.6081266
• Log P: 2.6081266
• 摩尔折射率: 85.7701 cm^3
• 极化性: 32.240715 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.55
• LOG S: -2.92
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4