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

• ChemBase编号: 368234
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C1CC1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H24N4O5/c1-18(2)16(24)22(17(25)26-18)10-14(23)21-7-5-11(6-8-21)9-13-19-15(27-20-13)12-3-4-12/h11-12H,3-10H2,1-2H3
• InChIKey: PXUZFFSULGXLTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.091002
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2512605
• LogD (pH = 7.4): 1.2512608
• Log P: 1.2512608
• 摩尔折射率: 94.3521 cm^3
• 极化性: 35.926662 Å^3
• 极化表面积: 105.84 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: 7
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5