3-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 390806
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2C(=O)OCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN1CCOC1=O)CN(C)C
• InChI: InChI=1S/C17H28N6O3/c1-4-23-14(11-20(2)3)18-19-16(23)13-5-7-21(8-6-13)15(24)12-22-9-10-26-17(22)25/h13H,4-12H2,1-3H3
• InChIKey: QYWOQEFWGGPAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.388184
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1424775
• LogD (pH = 7.4): -1.1586971
• Log P: -1.1078848
• 摩尔折射率: 98.537 cm^3
• 极化性: 37.057148 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.06
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6