4-{[2-(difluoromethoxy)phenyl]methyl}-1,4-oxazepan-5-one

• ChemBase编号: 650394
• 分子式: C13H15F2NO3
• 平均质量: 271.2599064
• 单一同位素质量: 271.10199979
• SMILES: N1(C(=O)CCOCC1)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1CCOCCC1=O)F
• InChI: InChI=1S/C13H15F2NO3/c14-13(15)19-11-4-2-1-3-10(11)9-16-6-8-18-7-5-12(16)17/h1-4,13H,5-9H2
• InChIKey: BGEHSBAYNSWUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(difluoromethoxy)phenyl]methyl}-1,4-oxazepan-5-one
• IUPAC传统名: 4-{[2-(difluoromethoxy)phenyl]methyl}-1,4-oxazepan-5-one
• 别名: 4-[2-(difluoromethoxy)benzyl]-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8019902
• LogD (pH = 7.4): 1.8019902
• Log P: 1.8019902
• 摩尔折射率: 64.5278 cm^3
• 极化性: 24.63402 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.21
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4