N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-2-phenylacetamide

• ChemBase编号: 779604
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(CNC(=O)C(=O)c2ccccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C18H21N3O2/c1-3-21(4-2)17-15(11-8-12-19-17)13-20-18(23)16(22)14-9-6-5-7-10-14/h5-12H,3-4,13H2,1-2H3,(H,20,23)
• InChIKey: DIVFWLUPOGKVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-2-phenylacetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-2-phenylacetamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.383555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1283388
• LogD (pH = 7.4): 2.8054202
• Log P: 2.830139
• 摩尔折射率: 91.6696 cm^3
• 极化性: 34.304153 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7