3-{1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 568334
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)N(C2CCN(Cc3nc4c(c(c3)O)cc(cc4C)C)CC2)CCO1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C20H25N3O3/c1-13-9-14(2)19-17(10-13)18(24)11-15(21-19)12-22-5-3-16(4-6-22)23-7-8-26-20(23)25/h9-11,16H,3-8,12H2,1-2H3,(H,21,24)
• InChIKey: RLXDFRYVZOQUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.538727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.165704
• LogD (pH = 7.4): 2.4574773
• Log P: 2.5785131
• 摩尔折射率: 99.44 cm^3
• 极化性: 39.612297 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.17
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3