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

• ChemBase编号: 665771
• 分子式: C24H34N4O5
• 平均质量: 458.55056
• 单一同位素质量: 458.25292021
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCC(N2CCOCC2)(C)C)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C24H34N4O5/c1-17(2)13-27-14-19(22(30)25-12-18-6-5-9-33-18)21(29)20(15-27)23(31)26-16-24(3,4)28-7-10-32-11-8-28/h5-6,9,14-15,17H,7-8,10-13,16H2,1-4H3,(H,25,30)(H,26,31)
• InChIKey: DHHSJJYHHQVMRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5160251
• LogD (pH = 7.4): 1.1711081
• Log P: 1.1910714
• 摩尔折射率: 125.3958 cm^3
• 极化性: 47.966938 Å^3
• 极化表面积: 104.12 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: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -3.48
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 8