1-(4-fluorophenyl)-4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one

• ChemBase编号: 447963
• 分子式: C16H22FNO3
• 平均质量: 295.3491832
• 单一同位素质量: 295.15837179
• SMILES: N1(CC(COCC1)CO)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: OCC1COCCN(C1)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO3/c17-15-5-3-14(4-6-15)16(20)2-1-7-18-8-9-21-12-13(10-18)11-19/h3-6,13,19H,1-2,7-12H2
• InChIKey: JICZSNJEOBJDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one
• 别名: 1-(4-fluorophenyl)-4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 15.320392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1122502
• LogD (pH = 7.4): 0.6337219
• Log P: 1.2359511
• 摩尔折射率: 79.4848 cm^3
• 极化性: 30.586132 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6