N3,N3-diethyl-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 314275
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C)CC
• InChI: InChI=1S/C24H33N3O4/c1-6-27(7-2)24(30)20-16-26(14-18-10-8-9-11-21(18)31-5)15-19(22(20)28)23(29)25-13-12-17(3)4/h8-11,15-17H,6-7,12-14H2,1-5H3,(H,25,29)
• InChIKey: JZMNHMIGOVALCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3,N3-diethyl-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3,N3-diethyl-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N,N-diethyl-1-(2-methoxybenzyl)-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.35964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.779764
• LogD (pH = 7.4): 2.7797647
• Log P: 2.7797647
• 摩尔折射率: 122.3894 cm^3
• 极化性: 46.567795 Å^3
• 极化表面积: 78.95 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: 1.55
• LOG S: -5.08
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6