3-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 719496
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)CN1C(=O)OCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CN1CCOC1=O
• InChI: InChI=1S/C16H24N4O3/c1-18-9-7-17-14(18)6-5-13-4-2-3-8-20(13)15(21)12-19-10-11-23-16(19)22/h7,9,13H,2-6,8,10-12H2,1H3
• InChIKey: NETFZYQFCRZELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.354778
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41157645
• LogD (pH = 7.4): 0.28334343
• Log P: 0.32187557
• 摩尔折射率: 84.6718 cm^3
• 极化性: 32.710598 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.14
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5