3-(3,4-difluorophenyl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 709974
• 分子式: C14H17F2NO3
• 平均质量: 285.2864864
• 单一同位素质量: 285.11764985
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H17F2NO3/c15-12-3-1-10(7-13(12)16)2-4-14(19)17-5-6-20-9-11(18)8-17/h1,3,7,11,18H,2,4-6,8-9H2
• InChIKey: NCNUVCJCVLYRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-[3-(3,4-difluorophenyl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1325407
• LogD (pH = 7.4): 1.1325407
• Log P: 1.1325408
• 摩尔折射率: 69.052 cm^3
• 极化性: 26.334896 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.15
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3