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

• ChemBase编号: 466897
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2C(=O)OCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C18H28N6O3/c1-21(2)11-15-19-20-17(24(15)14-3-4-14)13-5-7-22(8-6-13)16(25)12-23-9-10-27-18(23)26/h13-14H,3-12H2,1-2H3
• InChIKey: OMSVFQXTLSNERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-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): -2.0287204
• LogD (pH = 7.4): -1.0493335
• Log P: -0.99912816
• 摩尔折射率: 100.9996 cm^3
• 极化性: 38.17314 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: -0.69
• LOG S: -2.67
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6