N-(butan-2-yl)-2-ethyl-4-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 759583
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)C(CC)C)c(nc(o1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1oc(nc1C)CC)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H26N2O2/c1-6-14(4)21(12-16-10-8-13(3)9-11-16)19(22)18-15(5)20-17(7-2)23-18/h8-11,14H,6-7,12H2,1-5H3
• InChIKey: HPOCNJKVSHGMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-ethyl-4-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[(4-methylphenyl)methyl]-N-(sec-butyl)-1,3-oxazole-5-carboxamide
• 别名: N-(sec-butyl)-2-ethyl-4-methyl-N-(4-methylbenzyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6219008
• LogD (pH = 7.4): 3.6219013
• Log P: 3.6219013
• 摩尔折射率: 92.521 cm^3
• 极化性: 35.081 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.74
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6