6-ethyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 764505
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-15-12-14(13-17(22)20-15)18(23)19-10-7-11-21(2)16-8-5-4-6-9-16/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: DLIHNEMNLNGMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-{3-[methyl(phenyl)amino]propyl}-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.294815
• LogD (pH = 7.4): 1.558209
• Log P: 1.5629689
• 摩尔折射率: 94.4895 cm^3
• 极化性: 34.77205 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.02
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7