4-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-1,4-oxazepane

• ChemBase编号: 654704
• 分子式: C14H19F2NO2
• 平均质量: 271.3029664
• 单一同位素质量: 271.13838529
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(OCCC1)C
• Canonical SMILES: FC(Oc1ccccc1CN1CCCOC(C1)C)F
• InChI: InChI=1S/C14H19F2NO2/c1-11-9-17(7-4-8-18-11)10-12-5-2-3-6-13(12)19-14(15)16/h2-3,5-6,11,14H,4,7-10H2,1H3
• InChIKey: GGLRKRBMFIWAMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0130246
• LogD (pH = 7.4): 2.6228385
• Log P: 2.9417639
• 摩尔折射率: 69.4315 cm^3
• 极化性: 26.672253 Å^3
• 极化表面积: 21.7 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: 3.01
• LOG S: -2.74
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4