N3-butyl-N5-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 670147
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O4/c1-2-3-10-25-22(29)19-14-27(13-18-5-4-11-31-18)15-20(21(19)28)23(30)26-12-16-6-8-17(24)9-7-16/h4-9,11,14-15H,2-3,10,12-13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: OMFQLQICAPWZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-N5-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-N5-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-butyl-N'-(4-fluorobenzyl)-1-(2-furylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.003389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.640546
• LogD (pH = 7.4): 2.6405463
• Log P: 2.6405466
• 摩尔折射率: 114.2036 cm^3
• 极化性: 42.85054 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -6.81
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7