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

• ChemBase编号: 543825
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)c1noc(c1)COc1ccc(c(c1)C)C)OC
• InChI: InChI=1S/C22H24N2O5/c1-14-5-6-18(9-15(14)2)28-13-19-11-20(24-29-19)22(25)23-12-16-10-17(26-3)7-8-21(16)27-4/h5-11H,12-13H2,1-4H3,(H,23,25)
• InChIKey: VUFGQBCTADVXEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.087135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7207341
• LogD (pH = 7.4): 3.7207263
• Log P: 3.7207344
• 摩尔折射率: 109.6778 cm^3
• 极化性: 41.28156 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.46
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6