1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 848970
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c16-15(17,18)13-4-2-1-3-12(13)7-14(21)19-5-6-22-10-11(8-19)9-20/h1-4,11,20H,5-10H2
• InChIKey: LHGBIBHKDQPKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: (4-{[2-(trifluoromethyl)phenyl]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): 1.2744354
• LogD (pH = 7.4): 1.2744355
• Log P: 1.2744355
• 摩尔折射率: 74.8791 cm^3
• 极化性: 28.04489 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.18
• LOG S: -2.52
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4