1-{5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 836649
• 分子式: C13H17NO4S
• 平均质量: 283.34338
• 单一同位素质量: 283.08782903
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-9(16)11-2-3-12(19-11)13(17)14-4-5-18-8-10(6-14)7-15/h2-3,10,15H,4-8H2,1H3
• InChIKey: OCOVMZDJLFPJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.602354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.019389922
• LogD (pH = 7.4): 0.019389907
• Log P: 0.019389935
• 摩尔折射率: 71.9308 cm^3
• 极化性: 27.325958 Å^3
• 极化表面积: 66.84 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: -0.69
• LOG S: -0.68
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3