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

• ChemBase编号: 315007
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H21NO5/c1-12(19)14-2-4-15(5-3-14)22-11-16(20)17-6-7-21-10-13(8-17)9-18/h2-5,13,18H,6-11H2,1H3
• InChIKey: AOTTYAWFPATSOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36320174
• LogD (pH = 7.4): -0.36320174
• Log P: -0.36320174
• 摩尔折射率: 80.5484 cm^3
• 极化性: 31.311573 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.31
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5