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

• ChemBase编号: 382002
• 分子式: C22H28ClN3O4
• 平均质量: 433.92842
• 单一同位素质量: 433.17683407
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H28ClN3O4/c1-15(2)8-10-26-13-17(21(28)24-9-11-30-3)20(27)18(14-26)22(29)25-12-16-6-4-5-7-19(16)23/h4-7,13-15H,8-12H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: SLEJVZLGFIMLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5572128
• LogD (pH = 7.4): 2.557213
• Log P: 2.557213
• 摩尔折射率: 117.3806 cm^3
• 极化性: 44.801853 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.05
• LOG S: -5.88
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8