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

• ChemBase编号: 346811
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C1(C(=O)N(CCCC)C)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: CCCCN(C(=O)C1ON=C(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C17H24N2O3/c1-4-5-9-19(2)17(20)16-12-14(18-22-16)10-13-7-6-8-15(11-13)21-3/h6-8,11,16H,4-5,9-10,12H2,1-3H3
• InChIKey: RGJKKFATIKRARJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40898
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7544212
• LogD (pH = 7.4): 2.76287
• Log P: 2.7629788
• 摩尔折射率: 85.1433 cm^3
• 极化性: 33.16082 Å^3
• 极化表面积: 51.13 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: 0
• Log P: 3.91
• LOG S: -2.16
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 4