N-benzyl-5-(2,6-dimethylphenoxymethyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 480413
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1c(C)cccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-16-7-6-8-17(2)21(16)27-15-19-13-20(23-28-19)22(26)24(11-12-25)14-18-9-4-3-5-10-18/h3-10,13,25H,11-12,14-15H2,1-2H3
• InChIKey: UBJRRKNBEMHNPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.569651
• LogD (pH = 7.4): 3.569651
• Log P: 3.569651
• 摩尔折射率: 107.9404 cm^3
• 极化性: 40.535442 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: 3.52
• LOG S: -4.7
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8