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

• ChemBase编号: 663763
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC1CC1
• InChI: InChI=1S/C15H16N2O4/c1-19-11-4-6-12(7-5-11)20-9-14-17-13(8-21-14)15(18)16-10-2-3-10/h4-8,10H,2-3,9H2,1H3,(H,16,18)
• InChIKey: UTIABDILQIEUOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3231654
• LogD (pH = 7.4): 1.323161
• Log P: 1.3231654
• 摩尔折射率: 74.4477 cm^3
• 极化性: 28.631746 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.15
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5