3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 486367
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(=O)N(CC(=O)N2CCN(c3cc(nc(c3)C)C)CC2)CCO1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CN1CCOC1=O
• InChI: InChI=1S/C16H22N4O3/c1-12-9-14(10-13(2)17-12)18-3-5-19(6-4-18)15(21)11-20-7-8-23-16(20)22/h9-10H,3-8,11H2,1-2H3
• InChIKey: AZKOPMUANLUCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.362806
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.144873
• LogD (pH = 7.4): -1.8455433
• Log P: -0.23346949
• 摩尔折射率: 85.1888 cm^3
• 极化性: 32.375935 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.01
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3