5-(4-acetyl-2-methoxyphenoxymethyl)-N,N-diethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 325439
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)C(=O)C)CC
• InChI: InChI=1S/C18H22N2O5/c1-5-20(6-2)18(22)15-10-14(25-19-15)11-24-16-8-7-13(12(3)21)9-17(16)23-4/h7-10H,5-6,11H2,1-4H3
• InChIKey: ZGNHMGKUHZHCPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6220291
• LogD (pH = 7.4): 1.6220291
• Log P: 1.6220291
• 摩尔折射率: 93.3163 cm^3
• 极化性: 34.943527 Å^3
• 极化表面积: 81.87 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: 0
• Log P: 1.27
• LOG S: -2.74
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5