N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 610253
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(=O)N(CC(=O)NCc2c(N(Cc3ccccc3)C)nccc2)CCO1
• Canonical SMILES: CN(c1ncccc1CNC(=O)CN1CCOC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-22(13-15-6-3-2-4-7-15)18-16(8-5-9-20-18)12-21-17(24)14-23-10-11-26-19(23)25/h2-9H,10-14H2,1H3,(H,21,24)
• InChIKey: NTFFAEJOAOAJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.056867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0047382
• LogD (pH = 7.4): 1.6696393
• Log P: 1.693322
• 摩尔折射率: 98.5278 cm^3
• 极化性: 37.28513 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.83
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7