N-[3-(2-ethoxyphenyl)propyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 733438
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C21H28N2O3/c1-5-18-15(3)14-17(21(25)23(18)4)20(24)22-13-9-11-16-10-7-8-12-19(16)26-6-2/h7-8,10,12,14H,5-6,9,11,13H2,1-4H3,(H,22,24)
• InChIKey: XXRGSGJJUCPIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethoxyphenyl)propyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-ethoxyphenyl)propyl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(2-ethoxyphenyl)propyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.423266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8693101
• LogD (pH = 7.4): 2.8693106
• Log P: 2.8693106
• 摩尔折射率: 105.5407 cm^3
• 极化性: 39.830933 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.68
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 8