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

• ChemBase编号: 651960
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC1C(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC1CCNC1=O
• InChI: InChI=1S/C16H17N3O5/c1-22-10-2-4-11(5-3-10)23-9-14-18-13(8-24-14)16(21)19-12-6-7-17-15(12)20/h2-5,8,12H,6-7,9H2,1H3,(H,17,20)(H,19,21)
• InChIKey: VINGCVWMJUCBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.168233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14729132
• LogD (pH = 7.4): -0.1472978
• Log P: -0.14729123
• 摩尔折射率: 82.6817 cm^3
• 极化性: 31.749022 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: -2.08
• LOG S: -1.15
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6