N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

• ChemBase编号: 688279
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H19N3O5/c1-15(2)13(20)18(14(21)22-15)8-12(19)17(3)7-10-6-11(23-16-10)9-4-5-9/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: IFRNVFTTYIXNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.061653
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41635934
• LogD (pH = 7.4): 0.4163602
• Log P: 0.4163602
• 摩尔折射率: 78.7759 cm^3
• 极化性: 30.234316 Å^3
• 极化表面积: 92.95 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: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.92
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5