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

• ChemBase编号: 619453
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C23H31N3O4/c1-3-4-12-24-22(28)19-15-26(14-18-11-8-13-30-18)16-20(21(19)27)23(29)25(2)17-9-6-5-7-10-17/h8,11,13,15-17H,3-7,9-10,12,14H2,1-2H3,(H,24,28)
• InChIKey: SIWCFLXHEBOBTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7963169
• LogD (pH = 7.4): 2.796318
• Log P: 2.796318
• 摩尔折射率: 115.2855 cm^3
• 极化性: 43.886047 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.71
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6