N-(4-acetylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 767763
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H18N2O4/c1-10(17)11-2-4-12(5-3-11)15-14(19)16-6-7-20-9-13(18)8-16/h2-5,13,18H,6-9H2,1H3,(H,15,19)
• InChIKey: FITQGGHHGMUZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(4-acetylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(4-acetylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.816102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.033574883
• LogD (pH = 7.4): 0.03357332
• Log P: 0.033574905
• 摩尔折射率: 74.8309 cm^3
• 极化性: 28.077915 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.19
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2