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

• ChemBase编号: 337644
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1nocc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccccn1)Cc1ccccc1C)C(=O)NCc1ccon1
• InChI: InChI=1S/C25H24N4O3/c1-17-7-3-4-8-19(17)14-22-24(25(31)27-15-20-10-12-32-28-20)23(30)13-18(2)29(22)16-21-9-5-6-11-26-21/h3-13H,14-16H2,1-2H3,(H,27,31)
• InChIKey: DIKPISBUXCYDGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9760635
• LogD (pH = 7.4): 2.9932082
• Log P: 2.9934323
• 摩尔折射率: 124.4686 cm^3
• 极化性: 45.981712 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -6.43
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7