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

• ChemBase编号: 449184
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H22N2O4/c1-14-8-9-17(10-15(14)2)26-13-18-11-19(23-27-18)21(24)22-12-16-6-4-5-7-20(16)25-3/h4-11H,12-13H2,1-3H3,(H,22,24)
• InChIKey: KDTCJKSPHQVLFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.105416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8784053
• LogD (pH = 7.4): 3.878398
• Log P: 3.8784056
• 摩尔折射率: 103.2146 cm^3
• 极化性: 38.749916 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.6
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6