N-butyl-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 842074
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1([nH]c(=O)ccc1)C(=O)N(CC#Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cccc(=O)[nH]1)CC#Cc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-2-3-14-21(15-8-11-16-9-5-4-6-10-16)19(23)17-12-7-13-18(22)20-17/h4-7,9-10,12-13H,2-3,14-15H2,1H3,(H,20,22)
• InChIKey: GJJNFGXPMGNXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-butyl-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1H-pyridine-2-carboxamide
• 别名: N-butyl-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.565549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8070805
• LogD (pH = 7.4): 2.8044958
• Log P: 2.8071141
• 摩尔折射率: 91.0843 cm^3
• 极化性: 34.367508 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: 1.69
• LOG S: -2.89
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 7