2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

• ChemBase编号: 352093
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1nccn1C
• InChI: InChI=1S/C15H22N4O4/c1-5-7-18(9-11-16-6-8-17(11)4)12(20)10-19-13(21)15(2,3)23-14(19)22/h6,8H,5,7,9-10H2,1-4H3
• InChIKey: XQTSUFZSJLFGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 16.015795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1439979
• LogD (pH = 7.4): 0.38704497
• Log P: 0.40471512
• 摩尔折射率: 81.9641 cm^3
• 极化性: 31.719286 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.24
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6