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

• ChemBase编号: 689857
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: c1(c(=O)c(cn(c1)CCc1ccc(cc1)OC)C(=O)NCCOC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: COCCNC(=O)c1cn(CCc2ccc(cc2)OC)cc(c1=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C25H29N3O6/c1-17-4-7-20(34-17)14-27-25(31)22-16-28(12-10-18-5-8-19(33-3)9-6-18)15-21(23(22)29)24(30)26-11-13-32-2/h4-9,15-16H,10-14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: UDCQWWLOQMHSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9737
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4575211
• LogD (pH = 7.4): 1.4575202
• Log P: 1.4575213
• 摩尔折射率: 127.525 cm^3
• 极化性: 48.0859 Å^3
• 极化表面积: 110.11 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: 2
• Log P: 1.05
• LOG S: -5.88
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 9