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

• ChemBase编号: 328004
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NC1CCOCC1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C17H20N2O5/c1-21-13-3-2-4-14(9-13)23-11-15-10-16(19-24-15)17(20)18-12-5-7-22-8-6-12/h2-4,9-10,12H,5-8,11H2,1H3,(H,18,20)
• InChIKey: AVZMVBZJOZKDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-(tetrahydro-2H-pyran-4-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.299819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0882757
• LogD (pH = 7.4): 1.0882709
• Log P: 1.0882757
• 摩尔折射率: 86.9951 cm^3
• 极化性: 33.028976 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.34
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5