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

• ChemBase编号: 375378
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C19H24N2O3/c1-4-11-24-17-8-6-5-7-15(17)9-10-20-18(22)16-12-13(2)14(3)21-19(16)23/h5-8,12H,4,9-11H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: AUYSAZXIHSNXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[2-(2-propoxyphenyl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[2-(2-propoxyphenyl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[2-(2-propoxyphenyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2010646
• LogD (pH = 7.4): 2.20097
• Log P: 2.2010658
• 摩尔折射率: 96.043 cm^3
• 极化性: 36.147606 Å^3
• 极化表面积: 67.43 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: 2.46
• LOG S: -3.7
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 7