N3-methyl-1-(3-methylbutyl)-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 857390
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NCc1c(C)cccc1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)9-10-24-12-17(20(26)22-4)19(25)18(13-24)21(27)23-11-16-8-6-5-7-15(16)3/h5-8,12-14H,9-11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: GSBHWVUFVNKUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-1-(3-methylbutyl)-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-1-(3-methylbutyl)-N5-[(2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-methyl-N'-(2-methylbenzyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.028569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.513565
• LogD (pH = 7.4): 2.5135653
• Log P: 2.5135653
• 摩尔折射率: 106.5735 cm^3
• 极化性: 40.28753 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.73
• LOG S: -5.99
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6