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

• ChemBase编号: 846344
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CCCCO1
• InChI: InChI=1S/C17H19N3O4/c1-12(21)13-5-4-6-15(9-13)23-11-14-10-16(19-18-14)17(22)20-7-2-3-8-24-20/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,18,19)
• InChIKey: RSHJVBOBYZATHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.78425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5626007
• LogD (pH = 7.4): 1.5608782
• Log P: 1.5626235
• 摩尔折射率: 88.4925 cm^3
• 极化性: 33.203938 Å^3
• 极化表面积: 84.52 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: 1.81
• LOG S: -3.35
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5