N-[2-(4-ethylphenoxy)ethyl]-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 608038
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C18H22N2O3/c1-4-14-6-8-15(9-7-14)23-12-11-20(3)18(22)16-10-5-13(2)19-17(16)21/h5-10H,4,11-12H2,1-3H3,(H,19,21)
• InChIKey: PZRHUXDVSGTKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0486245
• LogD (pH = 7.4): 2.0484557
• Log P: 2.048627
• 摩尔折射率: 91.7487 cm^3
• 极化性: 34.23134 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.35
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6