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

• ChemBase编号: 563901
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C23H31N3O5/c1-2-3-11-24-21(28)18-14-26(13-17-8-7-12-31-17)15-19(20(18)27)22(29)25-16-23(30)9-5-4-6-10-23/h7-8,12,14-15,30H,2-6,9-11,13,16H2,1H3,(H,24,28)(H,25,29)
• InChIKey: PRDSNZHNAIXOKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156423
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8063082
• LogD (pH = 7.4): 1.8063086
• Log P: 1.8063086
• 摩尔折射率: 116.5707 cm^3
• 极化性: 44.532513 Å^3
• 极化表面积: 111.88 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: 5
• 质子供体: 3
• Log P: 1.12
• LOG S: -6.64
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 7