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

• ChemBase编号: 352953
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cc(F)ccc1C)C(CC)C
• InChI: InChI=1S/C21H26FN3O3/c1-5-14(4)25-11-17(20(27)23-6-2)19(26)18(12-25)21(28)24-10-15-9-16(22)8-7-13(15)3/h7-9,11-12,14H,5-6,10H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: AGMXMUXTYONVPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6980622
• LogD (pH = 7.4): 2.6980624
• Log P: 2.6980624
• 摩尔折射率: 106.8077 cm^3
• 极化性: 39.9749 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: 1.78
• LOG S: -6.3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5