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

• ChemBase编号: 333612
• 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)NCCOC
• Canonical SMILES: COCCNC(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C15H17ClN2O5/c1-20-6-5-17-15(19)12-8-11(23-18-12)9-22-13-4-3-10(16)7-14(13)21-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,19)
• InChIKey: OYUGPKBBQAKPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-(2-methoxyethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.153088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6841587
• LogD (pH = 7.4): 1.684152
• Log P: 1.6841588
• 摩尔折射率: 84.3679 cm^3
• 极化性: 32.02005 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.76
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6