N3-[(3-fluorophenyl)methyl]-N5-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 750028
• 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)C(C)C)C(=O)NCc1cc(F)ccc1)C(=O)NC(c1occc1)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C
• InChI: InChI=1S/C23H24FN3O4/c1-14(2)27-12-18(22(29)25-11-16-6-4-7-17(24)10-16)21(28)19(13-27)23(30)26-15(3)20-8-5-9-31-20/h4-10,12-15H,11H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: GCGHKXDWGIWSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.334873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5066051
• LogD (pH = 7.4): 2.506601
• Log P: 2.5066054
• 摩尔折射率: 113.9162 cm^3
• 极化性: 42.85025 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -6.8
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6