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

• ChemBase编号: 543652
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C16H23N5O4/c1-16(2)14(23)21(15(24)18-16)11-13(22)19-6-4-8-25-12(9-19)10-20-7-3-5-17-20/h3,5,7,12H,4,6,8-11H2,1-2H3,(H,18,24)
• InChIKey: XMNFKKQZOCNONG-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}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.406081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9759437
• LogD (pH = 7.4): -0.9758581
• Log P: -0.97581416
• 摩尔折射率: 99.4527 cm^3
• 极化性: 34.067787 Å^3
• 极化表面积: 96.77 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: -0.37
• LOG S: -2.74
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4