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

• ChemBase编号: 755663
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1c(C)cccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C24H25N3O4/c1-4-11-25-23(29)20-14-27(13-19-10-9-17(3)31-19)15-21(22(20)28)24(30)26-12-18-8-6-5-7-16(18)2/h4-10,14-15H,1,11-13H2,2-3H3,(H,25,29)(H,26,30)
• InChIKey: OJDMKXWPVRDEQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.618178
• LogD (pH = 7.4): 2.6181781
• Log P: 2.6181781
• 摩尔折射率: 119.4672 cm^3
• 极化性: 44.591297 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: 1.76
• LOG S: -6.96
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8