N3-[(2,4-dimethoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 479849
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H27N3O6/c1-5-10-26-24(30)20-14-28(13-19-8-6-16(2)34-19)15-21(23(20)29)25(31)27-12-17-7-9-18(32-3)11-22(17)33-4/h5-9,11,14-15H,1,10,12-13H2,2-4H3,(H,26,30)(H,27,31)
• InChIKey: AEEKQYDYOICHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(2,4-dimethoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(2,4-dimethoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-(2,4-dimethoxybenzyl)-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.234748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7894139
• LogD (pH = 7.4): 1.789414
• Log P: 1.7894142
• 摩尔折射率: 127.3524 cm^3
• 极化性: 47.896317 Å^3
• 极化表面积: 110.11 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -6.27
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 8