N-(5-fluoro-2-methoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 437116
• 分子式: C13H17FN2O4
• 平均质量: 284.2834832
• 单一同位素质量: 284.11723525
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(ccc1OC)F
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCOCC(C1)O)F
• InChI: InChI=1S/C13H17FN2O4/c1-19-12-3-2-9(14)6-11(12)15-13(18)16-4-5-20-8-10(17)7-16/h2-3,6,10,17H,4-5,7-8H2,1H3,(H,15,18)
• InChIKey: XWWDOZVQUHICLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(5-fluoro-2-methoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5660305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4609577
• LogD (pH = 7.4): 0.4609299
• Log P: 0.46095806
• 摩尔折射率: 71.1077 cm^3
• 极化性: 26.624716 Å^3
• 极化表面积: 71.03 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: 0.08
• LOG S: -2.65
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2