5-(2,6-dimethylphenoxymethyl)-N-[(2-methylphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 461835
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCc1ccccc1C
• InChI: InChI=1S/C21H22N2O3/c1-14-7-4-5-10-17(14)12-22-21(24)19-11-18(26-23-19)13-25-20-15(2)8-6-9-16(20)3/h4-11H,12-13H2,1-3H3,(H,22,24)
• InChIKey: KCHTYMSESRNOTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.166401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.549498
• LogD (pH = 7.4): 4.5494914
• Log P: 4.549498
• 摩尔折射率: 101.7926 cm^3
• 极化性: 37.989403 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: 4.75
• LOG S: -5.98
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6