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

• ChemBase编号: 325345
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)C1ON=C(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H22N2O3/c1-3-4-8-17-16(19)15-11-13(18-21-15)9-12-6-5-7-14(10-12)20-2/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,17,19)
• InChIKey: AWVDBFKSCQDUNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5316765
• LogD (pH = 7.4): 2.5392058
• Log P: 2.5393026
• 摩尔折射率: 80.2466 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -2.92
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4