6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 523937
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCc1nonc1C)Cc1c(C)cccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)Cc1ccccc1C)C(=O)NCc1nonc1C
• InChI: InChI=1S/C25H25N5O3/c1-16-6-4-5-7-20(16)13-22-24(25(32)27-14-21-18(3)28-33-29-21)23(31)12-17(2)30(22)15-19-8-10-26-11-9-19/h4-12H,13-15H2,1-3H3,(H,27,32)
• InChIKey: ZPMRWOVQIIJBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-2-(2-methylbenzyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.957925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2454388
• LogD (pH = 7.4): 2.2673411
• Log P: 2.2676303
• 摩尔折射率: 128.5109 cm^3
• 极化性: 46.88287 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.65
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 7