2-oxo-N-(2-phenylethyl)-6-(propan-2-yl)-N-propyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 477335
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(CCc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc([nH]c1=O)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-4-13-22(14-12-16-8-6-5-7-9-16)20(24)17-10-11-18(15(2)3)21-19(17)23/h5-11,15H,4,12-14H2,1-3H3,(H,21,23)
• InChIKey: PPELBNCNNWOAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(2-phenylethyl)-6-(propan-2-yl)-N-propyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-(2-phenylethyl)-N-propyl-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-2-oxo-N-(2-phenylethyl)-N-propyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.693708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2265444
• LogD (pH = 7.4): 3.2263515
• Log P: 3.226547
• 摩尔折射率: 99.1901 cm^3
• 极化性: 37.319633 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.18
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 7