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

• ChemBase编号: 662522
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: c1(scc(c1)CN1CC(COCC1)CO)C(=O)C
• Canonical SMILES: OCC1COCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H19NO3S/c1-10(16)13-4-11(9-18-13)5-14-2-3-17-8-12(6-14)7-15/h4,9,12,15H,2-3,5-8H2,1H3
• InChIKey: GFAOSCCTCBAMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.780513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63107765
• LogD (pH = 7.4): 0.46190935
• Log P: 0.53035486
• 摩尔折射率: 71.8176 cm^3
• 极化性: 27.759783 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4