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

• ChemBase编号: 379194
• 分子式: C20H23F2N3O3
• 平均质量: 391.4117264
• 单一同位素质量: 391.17074805
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1F)F)C(CC)C
• InChI: InChI=1S/C20H23F2N3O3/c1-4-12(3)25-10-15(19(27)23-5-2)18(26)16(11-25)20(28)24-9-13-6-7-14(21)8-17(13)22/h6-8,10-12H,4-5,9H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: VDNNTGZRCRTPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.771443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3273427
• LogD (pH = 7.4): 2.3273427
• Log P: 2.327343
• 摩尔折射率: 101.9829 cm^3
• 极化性: 37.95089 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: 1.48
• LOG S: -6.17
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5