N-cyclohexyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 851671
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C1CCCCC1
• InChI: InChI=1S/C18H26N4O4/c1-18(2)16(24)22(17(25)26-18)12-15(23)21(14-7-5-4-6-8-14)11-13-9-19-20(3)10-13/h9-10,14H,4-8,11-12H2,1-3H3
• InChIKey: SFQHNEVNKRTEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclohexyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclohexyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.010242
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5740625
• LogD (pH = 7.4): 1.5741419
• Log P: 1.5741428
• 摩尔折射率: 105.4306 cm^3
• 极化性: 36.484203 Å^3
• 极化表面积: 84.74 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: 0
• Log P: 1.54
• LOG S: -3.16
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5