N-(1-hydroxy-2-methylpropan-2-yl)-2-oxo-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 375423
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N(C(CO)(C)C)Cc1cnccc1)C(=O)c1ccccc1
• Canonical SMILES: OCC(N(C(=O)C(=O)c1ccccc1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C18H20N2O3/c1-18(2,13-21)20(12-14-7-6-10-19-11-14)17(23)16(22)15-8-4-3-5-9-15/h3-11,21H,12-13H2,1-2H3
• InChIKey: LJIYPTRFGURGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-2-oxo-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-2-oxo-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-2-oxo-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.769709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5725087
• LogD (pH = 7.4): 1.6437383
• Log P: 1.6447474
• 摩尔折射率: 87.6763 cm^3
• 极化性: 33.786266 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.11
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6