2-(5-acetylthiophen-3-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 494630
• 分子式: C13H17NO4S
• 平均质量: 283.34338
• 单一同位素质量: 283.08782903
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-9(15)12-4-10(8-19-12)5-13(17)14-2-3-18-7-11(16)6-14/h4,8,11,16H,2-3,5-7H2,1H3
• InChIKey: DJASLJWXOITNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 1-{4-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.020682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12690291
• LogD (pH = 7.4): -0.12690298
• Log P: -0.12690288
• 摩尔折射率: 71.3109 cm^3
• 极化性: 27.511665 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: -0.47
• LOG S: -0.87
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3