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

• ChemBase编号: 790085
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C24H26FN3O4/c1-2-3-10-26-23(30)20-15-28(14-19-8-5-12-32-19)16-21(22(20)29)24(31)27-11-9-17-6-4-7-18(25)13-17/h4-8,12-13,15-16H,2-3,9-11,14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: MVJHTVAPUBDMBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9292073
• LogD (pH = 7.4): 2.9292076
• Log P: 2.9292078
• 摩尔折射率: 118.9586 cm^3
• 极化性: 44.685165 Å^3
• 极化表面积: 91.65 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: 1.9
• LOG S: -7.3
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8