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

• ChemBase编号: 371539
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCSC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CSCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(o1)C)Cc1ccccc1OC
• InChI: InChI=1S/C24H27N3O5S/c1-16-8-9-18(32-16)12-26-24(30)20-15-27(13-17-6-4-5-7-21(17)31-2)14-19(22(20)28)23(29)25-10-11-33-3/h4-9,14-15H,10-13H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: JEKCNJIMZBNQAF-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-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-[(5-methylfuran-2-yl)methyl]-N5-[2-(methylsulfanyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-[(5-methyl-2-furyl)methyl]-N'-[2-(methylthio)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.96937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0082045
• LogD (pH = 7.4): 2.0082037
• Log P: 2.0082047
• 摩尔折射率: 128.8524 cm^3
• 极化性: 48.67058 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -6.88
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 8