N-(3,5-dichlorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 713295
• 分子式: C13H16Cl2N2O3
• 平均质量: 319.18374
• 单一同位素质量: 318.05379774
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H16Cl2N2O3/c14-10-3-11(15)5-12(4-10)16-13(19)17-1-2-20-8-9(6-17)7-18/h3-5,9,18H,1-2,6-8H2,(H,16,19)
• InChIKey: HARIZUWEUWTBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dichlorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3,5-dichlorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3,5-dichlorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.796414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6780355
• LogD (pH = 7.4): 1.6780338
• Log P: 1.6780355
• 摩尔折射率: 78.9249 cm^3
• 极化性: 30.008335 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.15
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2