5,5-dimethyl-3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 792671
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H22N4O5/c1-16(2)14(22)20(15(23)25-16)11-13(21)18-6-4-8-24-12(9-18)10-19-7-3-5-17-19/h3,5,7,12H,4,6,8-11H2,1-2H3
• InChIKey: CJPWUQOTYFBBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.06422
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24678254
• LogD (pH = 7.4): -0.24665518
• Log P: -0.24665356
• 摩尔折射率: 97.5029 cm^3
• 极化性: 33.651367 Å^3
• 极化表面积: 93.97 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.07
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4