5-(3,4-dimethylphenoxymethyl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 519064
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)Cc1cccs1
• InChI: InChI=1S/C20H22N2O4S/c1-14-5-6-16(10-15(14)2)25-13-17-11-19(21-26-17)20(24)22(7-8-23)12-18-4-3-9-27-18/h3-6,9-11,23H,7-8,12-13H2,1-2H3
• InChIKey: UVOXLUSLHJIGIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4825323
• LogD (pH = 7.4): 3.4825323
• Log P: 3.4825323
• 摩尔折射率: 104.8303 cm^3
• 极化性: 39.228092 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.7
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8