5-(3-acetylphenoxymethyl)-N-[1-(2-chlorophenyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 613061
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C21H19ClN2O4/c1-13(18-8-3-4-9-19(18)22)23-21(26)20-11-17(28-24-20)12-27-16-7-5-6-15(10-16)14(2)25/h3-11,13H,12H2,1-2H3,(H,23,26)
• InChIKey: UCHHPPWGVULWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[1-(2-chlorophenyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[1-(2-chlorophenyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[1-(2-chlorophenyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.226459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.587501
• LogD (pH = 7.4): 3.5874956
• Log P: 3.5875013
• 摩尔折射率: 106.2954 cm^3
• 极化性: 40.181103 Å^3
• 极化表面积: 81.43 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: 4.06
• LOG S: -5.76
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 7