5-(3,4-dimethylphenoxymethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 449411
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H22N2O3S/c1-14-7-8-17(9-15(14)2)25-13-18-11-20(23-26-18)21(24)22-12-16-5-4-6-19(10-16)27-3/h4-11H,12-13H2,1-3H3,(H,22,24)
• InChIKey: WXISABWZIQVWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[3-(methylthio)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.14552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.664294
• LogD (pH = 7.4): 4.664287
• Log P: 4.664294
• 摩尔折射率: 109.5103 cm^3
• 极化性: 41.10715 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.42
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6