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

• ChemBase编号: 398096
• 分子式: C15H21NO5S
• 平均质量: 327.39594
• 单一同位素质量: 327.11404378
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CC(COCC2)CO)cc1)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H21NO5S/c1-22(19,20)14-4-2-12(3-5-14)8-15(18)16-6-7-21-11-13(9-16)10-17/h2-5,13,17H,6-11H2,1H3
• InChIKey: SFPZJLLGFOZTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (4-{[4-(methylsulfonyl)phenyl]acetyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7631045
• LogD (pH = 7.4): -0.76310444
• Log P: -0.76310444
• 摩尔折射率: 82.909 cm^3
• 极化性: 32.89207 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -0.64
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4