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

• ChemBase编号: 487655
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: C(=O)(N1CC(COCC1)CO)Cc1sccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C12H17NO3S/c14-8-10-7-13(3-4-16-9-10)12(15)6-11-2-1-5-17-11/h1-2,5,10,14H,3-4,6-9H2
• InChIKey: MSAUMMGQTXFIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(thiophen-2-yl)ethanone
• 别名: [4-(2-thienylacetyl)-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): 0.30946836
• LogD (pH = 7.4): 0.30946836
• Log P: 0.3094684
• 摩尔折射率: 65.7953 cm^3
• 极化性: 25.558966 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: 0.29
• LOG S: -1.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3