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

• ChemBase编号: 344035
• 分子式: C12H15ClN2O3
• 平均质量: 270.7121
• 单一同位素质量: 270.07712003
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(Cl)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClN2O3/c13-9-1-3-10(4-2-9)14-12(17)15-5-6-18-8-11(16)7-15/h1-4,11,16H,5-8H2,(H,14,17)
• InChIKey: RQVHVKOQMYJUJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2819195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.079972
• LogD (pH = 7.4): 1.0799716
• Log P: 1.079972
• 摩尔折射率: 69.2329 cm^3
• 极化性: 26.236654 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.7
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1