4-[4-(difluoromethoxy)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 356245
• 分子式: C13H15F2NO4
• 平均质量: 287.2593064
• 单一同位素质量: 287.09691441
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C13H15F2NO4/c14-13(15)20-11-3-1-9(2-4-11)12(18)16-5-6-19-8-10(17)7-16/h1-4,10,13,17H,5-8H2
• InChIKey: CSLDVJKMLLYZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(difluoromethoxy)benzoyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[4-(difluoromethoxy)benzoyl]-1,4-oxazepan-6-ol
• 别名: 4-[4-(difluoromethoxy)benzoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1914897
• LogD (pH = 7.4): 1.1914897
• Log P: 1.1914898
• 摩尔折射率: 66.4389 cm^3
• 极化性: 25.138388 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.25
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3