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

• ChemBase编号: 465613
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1C(C(=O)NCc2c(N3CCN(c4c(C)cccc4)CC3)nccc2)COC1=O
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H25N5O3/c1-15-5-2-3-7-18(15)25-9-11-26(12-10-25)19-16(6-4-8-22-19)13-23-20(27)17-14-29-21(28)24-17/h2-8,17H,9-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: WDFBKWVMEFHMFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.526028
• LogD (pH = 7.4): 2.1857085
• Log P: 2.2087903
• 摩尔折射率: 110.3536 cm^3
• 极化性: 41.31563 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 0.96
• LOG S: -2.9
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5