5-(4-chloro-2-methoxyphenoxymethyl)-N-(1-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 481226
• 分子式: C15H17ClN2O5
• 平均质量: 340.75888
• 单一同位素质量: 340.08259933
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc(cc1OC)Cl)C
• InChI: InChI=1S/C15H17ClN2O5/c1-9(7-19)17-15(20)12-6-11(23-18-12)8-22-13-4-3-10(16)5-14(13)21-2/h3-6,9,19H,7-8H2,1-2H3,(H,17,20)
• InChIKey: JAFLDCBFRAUDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(1-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(1-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-(2-hydroxy-1-methylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.277742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4576073
• LogD (pH = 7.4): 1.4576021
• Log P: 1.4576073
• 摩尔折射率: 84.0355 cm^3
• 极化性: 31.952219 Å^3
• 极化表面积: 93.82 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.44
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7