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

• ChemBase编号: 638447
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H21N3O5/c1-9-13(10(2)24-17-9)11-6-5-7-18(11)12(20)8-19-14(21)16(3,4)23-15(19)22/h11H,5-8H2,1-4H3
• InChIKey: STSCQXHNAJLOHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.009886
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5080133
• LogD (pH = 7.4): 0.5080532
• Log P: 0.5080537
• 摩尔折射率: 83.9074 cm^3
• 极化性: 31.980429 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: 0.97
• LOG S: -2.47
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3