1,6-dimethyl-2-oxo-N-(2-phenylpropyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 436328
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)NCC(c1ccccc1)C
• InChI: InChI=1S/C17H20N2O2/c1-12(14-7-5-4-6-8-14)11-18-16(20)15-10-9-13(2)19(3)17(15)21/h4-10,12H,11H2,1-3H3,(H,18,20)
• InChIKey: GIOTWCCFZMWKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-2-oxo-N-(2-phenylpropyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-2-oxo-N-(2-phenylpropyl)pyridine-3-carboxamide
• 别名: 1,6-dimethyl-2-oxo-N-(2-phenylpropyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.493497
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8246942
• LogD (pH = 7.4): 1.8246944
• Log P: 1.8246944
• 摩尔折射率: 85.3935 cm^3
• 极化性: 31.789204 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.63
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4