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

• ChemBase编号: 603787
• 分子式: C14H18FNO4
• 平均质量: 283.2954232
• 单一同位素质量: 283.12198628
• SMILES: N1(C(=O)COc2cc(F)ccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C14H18FNO4/c15-12-2-1-3-13(6-12)20-10-14(18)16-4-5-19-9-11(7-16)8-17/h1-3,6,11,17H,4-5,7-10H2
• InChIKey: HHCSHWLSATUBPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.331377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22185269
• LogD (pH = 7.4): 0.22185269
• Log P: 0.22185269
• 摩尔折射率: 70.362 cm^3
• 极化性: 27.293982 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.56
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4