1-(4-{[3-(1,2-oxazinane-2-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 547494
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(C(=O)N2OCCCC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1CCCCO1
• InChI: InChI=1S/C17H18N2O5/c1-12(20)13-4-6-14(7-5-13)22-11-15-10-16(18-24-15)17(21)19-8-2-3-9-23-19/h4-7,10H,2-3,8-9,11H2,1H3
• InChIKey: QIODKMJLEDJPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(1,2-oxazinane-2-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(1,2-oxazinane-2-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• 别名: 1-(4-{[3-(1,2-oxazinan-2-ylcarbonyl)-5-isoxazolyl]methoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6229849
• LogD (pH = 7.4): 1.6229849
• Log P: 1.6229849
• 摩尔折射率: 86.2471 cm^3
• 极化性: 32.41419 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.46
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5