5-(4-acetyl-2-methoxyphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 451827
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NCC(=C)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)NCC(=C)C)C(=O)C
• InChI: InChI=1S/C18H20N2O5/c1-11(2)9-19-18(22)15-8-14(25-20-15)10-24-16-6-5-13(12(3)21)7-17(16)23-4/h5-8H,1,9-10H2,2-4H3,(H,19,22)
• InChIKey: PEJQVBYETSAHRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6593481
• LogD (pH = 7.4): 1.6593419
• Log P: 1.6593482
• 摩尔折射率: 92.3671 cm^3
• 极化性: 34.695988 Å^3
• 极化表面积: 90.66 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: 1
• Log P: 1.92
• LOG S: -4.18
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7