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

• ChemBase编号: 347782
• 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(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H21N3O5/c1-10-8-11(17-24-10)12-6-4-5-7-18(12)13(20)9-19-14(21)16(2,3)23-15(19)22/h8,12H,4-7,9H2,1-3H3
• InChIKey: UFEOQCFFUNVVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.994999
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0549122
• LogD (pH = 7.4): 1.0549133
• Log P: 1.0549133
• 摩尔折射率: 83.4698 cm^3
• 极化性: 32.05568 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: 1.08
• LOG S: -2.57
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3