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

• ChemBase编号: 780648
• 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)C(CC)C)C(=O)NCc1occc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C23H31N3O5/c1-3-16(2)26-13-18(21(28)24-12-17-8-7-11-31-17)20(27)19(14-26)22(29)25-15-23(30)9-5-4-6-10-23/h7-8,11,13-14,16,30H,3-6,9-10,12,15H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: ZNPNFWLIYGXNSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.006881
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7783147
• LogD (pH = 7.4): 1.7783141
• Log P: 1.7783151
• 摩尔折射率: 116.3885 cm^3
• 极化性: 44.53257 Å^3
• 极化表面积: 111.88 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: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -6.13
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 7