2-oxo-6-phenyl-N-propyl-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 433138
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1cscc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C20H20N2O2S/c1-2-11-22(13-15-10-12-25-14-15)20(24)17-8-9-18(21-19(17)23)16-6-4-3-5-7-16/h3-10,12,14H,2,11,13H2,1H3,(H,21,23)
• InChIKey: MOPAAMSXGRBVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-phenyl-N-propyl-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-phenyl-N-propyl-N-(thiophen-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-phenyl-N-propyl-N-(3-thienylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9266548
• LogD (pH = 7.4): 2.9259133
• Log P: 2.9266644
• 摩尔折射率: 102.4093 cm^3
• 极化性: 38.257816 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.38
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6