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

• ChemBase编号: 616029
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H29N3O6/c1-5-11-27-25(31)20-15-29(14-19-8-6-17(2)35-19)16-21(24(20)30)26(32)28-12-10-18-7-9-22(33-3)23(13-18)34-4/h5-9,13,15-16H,1,10-12,14H2,2-4H3,(H,27,31)(H,28,32)
• InChIKey: MXDMKCNAXSROBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.078075
• LogD (pH = 7.4): 2.0780754
• Log P: 2.0780754
• 摩尔折射率: 132.1074 cm^3
• 极化性: 49.734653 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: 1.1
• LOG S: -6.73
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 9