N-[2-(diethylamino)ethyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 671392
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1c(=O)cc(n(c1CC)Cc1ccccc1OC)C)CC
• InChI: InChI=1S/C23H33N3O3/c1-6-19-22(23(28)24-13-14-25(7-2)8-3)20(27)15-17(4)26(19)16-18-11-9-10-12-21(18)29-5/h9-12,15H,6-8,13-14,16H2,1-5H3,(H,24,28)
• InChIKey: KPBXLSWXFGXKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-2-ethyl-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.423158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12799422
• LogD (pH = 7.4): 1.8966049
• Log P: 2.8865063
• 摩尔折射率: 120.4586 cm^3
• 极化性: 45.04011 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.94
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5