2-(2,3-difluorophenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 512614
• 分子式: C14H17F2NO3
• 平均质量: 285.2864864
• 单一同位素质量: 285.11764985
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C14H17F2NO3/c15-12-3-1-2-11(14(12)16)6-13(19)17-4-5-20-9-10(7-17)8-18/h1-3,10,18H,4-9H2
• InChIKey: LBRWAFVWFDMHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: {4-[(2,3-difluorophenyl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6819908
• LogD (pH = 7.4): 0.68199086
• Log P: 0.68199086
• 摩尔折射率: 69.3382 cm^3
• 极化性: 26.33367 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: 0.63
• LOG S: -1.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3