1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 333847
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: N1(C(=O)CCc2cscc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1cscc1
• InChI: InChI=1S/C13H19NO3S/c15-8-12-7-14(4-5-17-9-12)13(16)2-1-11-3-6-18-10-11/h3,6,10,12,15H,1-2,4-5,7-9H2
• InChIKey: SUSPXEATKKGFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: {4-[3-(3-thienyl)propanoyl]-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): 0.6215974
• LogD (pH = 7.4): 0.6215976
• Log P: 0.62159765
• 摩尔折射率: 70.6122 cm^3
• 极化性: 27.388159 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: 0.8
• LOG S: -1.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4