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

• ChemBase编号: 390588
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC1CCCNC1=O
• InChI: InChI=1S/C17H19N3O5/c1-23-11-4-6-12(7-5-11)24-10-15-19-14(9-25-15)17(22)20-13-3-2-8-18-16(13)21/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,21)(H,20,22)
• InChIKey: QRDBOPKMOFPIDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1965685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37007135
• LogD (pH = 7.4): 0.3700653
• Log P: 0.37007144
• 摩尔折射率: 87.3263 cm^3
• 极化性: 33.574303 Å^3
• 极化表面积: 102.69 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: 2
• Log P: -1.51
• LOG S: -1.74
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6