1-[(2-methoxyphenyl)methyl]-N3-[(5-methylfuran-2-yl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 696106
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCCSC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CSCCCNC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C25H29N3O5S/c1-17-9-10-19(33-17)13-27-25(31)21-16-28(14-18-7-4-5-8-22(18)32-2)15-20(23(21)29)24(30)26-11-6-12-34-3/h4-5,7-10,15-16H,6,11-14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: GGUGIQWNMBHPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N3-[(5-methylfuran-2-yl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-[(5-methylfuran-2-yl)methyl]-N5-[3-(methylsulfanyl)propyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-[(5-methyl-2-furyl)methyl]-N'-[3-(methylthio)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.0374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2240717
• LogD (pH = 7.4): 2.224071
• Log P: 2.224072
• 摩尔折射率: 133.5638 cm^3
• 极化性: 50.50633 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -7.33
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 9