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

• ChemBase编号: 405440
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NC1CCCCCC1
• InChI: InChI=1S/C20H24N2O4/c1-14(23)15-8-10-17(11-9-15)25-13-18-12-19(22-26-18)20(24)21-16-6-4-2-3-5-7-16/h8-12,16H,2-7,13H2,1H3,(H,21,24)
• InChIKey: HHWYRESUSWWMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-cycloheptyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-cycloheptyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-cycloheptyl-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): 3.0862474
• LogD (pH = 7.4): 3.0862427
• Log P: 3.0862477
• 摩尔折射率: 98.0744 cm^3
• 极化性: 37.183704 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: 3.66
• LOG S: -5.0
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6