1-(butan-2-yl)-N3-[(4-chlorophenyl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 357034
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)Cl)C(CC)C
• InChI: InChI=1S/C20H24ClN3O3/c1-4-13(3)24-11-16(19(26)22-5-2)18(25)17(12-24)20(27)23-10-14-6-8-15(21)9-7-14/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: XATAJMMBBYERFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-[(4-chlorophenyl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(4-chlorophenyl)methyl]-N5-ethyl-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-(4-chlorobenzyl)-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.439383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6459835
• LogD (pH = 7.4): 2.6459837
• Log P: 2.6459837
• 摩尔折射率: 106.3549 cm^3
• 极化性: 40.409252 Å^3
• 极化表面积: 78.51 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: 1.9
• LOG S: -6.34
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5