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

• ChemBase编号: 341509
• 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)NCc1cc(c(cc1)C)F
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C24H26FN3O4/c1-3-4-9-26-23(30)19-14-28(13-18-6-5-10-32-18)15-20(22(19)29)24(31)27-12-17-8-7-16(2)21(25)11-17/h5-8,10-11,14-15H,3-4,9,12-13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: ONXOKALGBROBLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.006929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1539676
• LogD (pH = 7.4): 3.1539679
• Log P: 3.1539679
• 摩尔折射率: 119.2448 cm^3
• 极化性: 44.610146 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: 2.27
• LOG S: -7.32
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7