N-(4-fluoro-3-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 558460
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(c(cc1)F)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C13H17FN2O3/c1-9-6-10(2-3-12(9)14)15-13(18)16-4-5-19-8-11(17)7-16/h2-3,6,11,17H,4-5,7-8H2,1H3,(H,15,18)
• InChIKey: HYOPAHIDIRHEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(4-fluoro-3-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1320508
• LogD (pH = 7.4): 1.1320504
• Log P: 1.1320508
• 摩尔折射率: 69.6857 cm^3
• 极化性: 25.818178 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: 0.33
• LOG S: -2.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1