N-(cyclohexylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 468176
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC1CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCC1CCCCC1
• InChI: InChI=1S/C20H26N2O3/c1-14-7-6-8-15(2)19(14)24-13-17-11-18(22-25-17)20(23)21-12-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: MRFMPRPHGDCFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(cyclohexylmethyl)-5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.177189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4258866
• LogD (pH = 7.4): 4.4258804
• Log P: 4.425887
• 摩尔折射率: 97.8838 cm^3
• 极化性: 36.96002 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 4.98
• LOG S: -5.8
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6