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

• ChemBase编号: 467728
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1(C(=O)Cc2ccncc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C13H18N2O3/c16-9-12-8-15(5-6-18-10-12)13(17)7-11-1-3-14-4-2-11/h1-4,12,16H,5-10H2
• InChIKey: CGJHSMRBCLKSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(pyridin-4-yl)ethanone
• 别名: [4-(pyridin-4-ylacetyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93440914
• LogD (pH = 7.4): -0.8227696
• Log P: -0.8210854
• 摩尔折射率: 66.7485 cm^3
• 极化性: 25.97583 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -0.28
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3