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

• ChemBase编号: 327804
• 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)NCCc1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-3-12-25-23(29)20-15-27(14-19-10-9-17(2)31-19)16-21(22(20)28)24(30)26-13-11-18-7-5-4-6-8-18/h3-10,15-16H,1,11-14H2,2H3,(H,25,29)(H,26,30)
• InChIKey: VICADIYYDZAJAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.54717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3934176
• LogD (pH = 7.4): 2.3934178
• Log P: 2.3934178
• 摩尔折射率: 119.181 cm^3
• 极化性: 44.66941 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -7.08
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 9