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

• ChemBase编号: 660727
• 分子式: C23H23F2N3O4
• 平均质量: 443.4432264
• 单一同位素质量: 443.16566267
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H23F2N3O4/c1-2-3-8-26-22(30)17-13-28(12-16-5-4-9-32-16)14-18(21(17)29)23(31)27-11-15-6-7-19(24)20(25)10-15/h4-7,9-10,13-14H,2-3,8,11-12H2,1H3,(H,26,30)(H,27,31)
• InChIKey: MVPBIUAXHJTYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7832482
• LogD (pH = 7.4): 2.7832482
• Log P: 2.7832484
• 摩尔折射率: 114.42 cm^3
• 极化性: 42.589176 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: 1.84
• LOG S: -7.15
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7