N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 728879
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(CCCOc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)OCCCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H24N2O3/c1-17-8-6-11-19(16-17)28-15-7-14-25(2)23(27)20-12-13-21(24-22(20)26)18-9-4-3-5-10-18/h3-6,8-13,16H,7,14-15H2,1-2H3,(H,24,26)
• InChIKey: OROXDPALCIOMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.75984
• LogD (pH = 7.4): 2.759099
• Log P: 2.7598498
• 摩尔折射率: 111.8771 cm^3
• 极化性: 42.056973 Å^3
• 极化表面积: 58.64 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: 3.24
• LOG S: -4.71
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7