5,5-dimethyl-3-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 414333
• 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)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C15H19N3O5/c1-9-7-11(23-16-9)10-5-4-6-17(10)12(19)8-18-13(20)15(2,3)22-14(18)21/h7,10H,4-6,8H2,1-3H3
• InChIKey: PJIOUFQWDWKKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.990193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22848931
• LogD (pH = 7.4): 0.22849345
• Log P: 0.2284935
• 摩尔折射率: 78.6352 cm^3
• 极化性: 30.23285 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.98
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3