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

• ChemBase编号: 326644
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C1(C(=O)NC(C)(C)C)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)17-15(19)14-10-12(18-21-14)8-11-6-5-7-13(9-11)20-4/h5-7,9,14H,8,10H2,1-4H3,(H,17,19)
• InChIKey: ZUFYIIDKOXUIPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2617373
• LogD (pH = 7.4): 2.2692664
• Log P: 2.2693634
• 摩尔折射率: 80.1786 cm^3
• 极化性: 31.321772 Å^3
• 极化表面积: 59.92 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: 3.02
• LOG S: -3.19
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4