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

• ChemBase编号: 360203
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c1(c(=O)c(cn(c1)CCc1ccc(cc1)OC)C(=O)NCc1oc(cc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cn(CCc2ccc(cc2)OC)cc(c1=O)C(=O)NCc1ccc(o1)C)C
• InChI: InChI=1S/C26H31N3O6/c1-18-5-8-21(35-18)15-27-25(31)22-16-29(12-11-19-6-9-20(34-4)10-7-19)17-23(24(22)30)26(32)28(2)13-14-33-3/h5-10,16-17H,11-15H2,1-4H3,(H,27,31)
• InChIKey: OGQGRJDSBUUXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.681197
• LogD (pH = 7.4): 1.6811965
• Log P: 1.6811974
• 摩尔折射率: 132.4217 cm^3
• 极化性: 49.920437 Å^3
• 极化表面积: 101.32 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -5.43
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 9