N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 626843
• 分子式: C25H28N6O4
• 平均质量: 476.52762
• 单一同位素质量: 476.21720341
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CN1C(=O)OCC1)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)CN2CCOC2=O)nc2c1cccc2
• InChI: InChI=1S/C25H28N6O4/c1-34-21-9-5-4-8-20(21)29-10-12-30(13-11-29)24-18-6-2-3-7-19(18)27-22(28-24)16-26-23(32)17-31-14-15-35-25(31)33/h2-9H,10-17H2,1H3,(H,26,32)
• InChIKey: QBLFHLWBFATXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.71568
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9956973
• LogD (pH = 7.4): 3.0039716
• Log P: 3.00408
• 摩尔折射率: 131.3371 cm^3
• 极化性: 50.514263 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.25
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6