N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 661996
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: N1C(C(=O)NCc2c(N3CCN(c4c(OC)cccc4)CC3)nccc2)COC1=O
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1COC(=O)N1
• InChI: InChI=1S/C21H25N5O4/c1-29-18-7-3-2-6-17(18)25-9-11-26(12-10-25)19-15(5-4-8-22-19)13-23-20(27)16-14-30-21(28)24-16/h2-8,16H,9-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: UFUGRJJLIMZZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• 别名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-oxo-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85777056
• LogD (pH = 7.4): 1.5146589
• Log P: 1.5376976
• 摩尔折射率: 111.7756 cm^3
• 极化性: 42.094223 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.64
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6