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

• ChemBase编号: 850516
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NC1CCOCC1
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)NC1CCOCC1)C(=O)C
• InChI: InChI=1S/C19H22N2O6/c1-12(22)13-3-4-17(18(9-13)24-2)26-11-15-10-16(21-27-15)19(23)20-14-5-7-25-8-6-14/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,20,23)
• InChIKey: BEYFDJLSVSHHEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.299751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64592314
• LogD (pH = 7.4): 0.64591837
• Log P: 0.6459232
• 摩尔折射率: 97.3979 cm^3
• 极化性: 36.793518 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.56
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 6