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

• ChemBase编号: 772951
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C23H23N3O4/c1-3-11-24-22(28)19-14-26(13-17-7-5-4-6-8-17)15-20(21(19)27)23(29)25-12-18-10-9-16(2)30-18/h3-10,14-15H,1,11-13H2,2H3,(H,24,28)(H,25,29)
• InChIKey: DBDNQJIAYSDHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.172813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1047564
• LogD (pH = 7.4): 2.104756
• Log P: 2.1047566
• 摩尔折射率: 114.426 cm^3
• 极化性: 42.828815 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -6.43
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8