5-(4-acetylphenoxymethyl)-N-cyclohexyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 518472
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NC1CCCCC1
• InChI: InChI=1S/C19H22N2O4/c1-13(22)14-7-9-16(10-8-14)24-12-17-11-18(21-25-17)19(23)20-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,20,23)
• InChIKey: RKIWWFPSDSHDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-cyclohexyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-cyclohexyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-cyclohexyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.301773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6416788
• LogD (pH = 7.4): 2.641674
• Log P: 2.6416788
• 摩尔折射率: 93.4734 cm^3
• 极化性: 35.348797 Å^3
• 极化表面积: 81.43 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: 3.1
• LOG S: -4.7
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6