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

• ChemBase编号: 694031
• 分子式: C24H22F3N3O4
• 平均质量: 473.4443896
• 单一同位素质量: 473.15624086
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O4/c1-3-9-28-22(32)19-13-30(12-18-8-7-15(2)34-18)14-20(21(19)31)23(33)29-11-16-5-4-6-17(10-16)24(25,26)27/h3-8,10,13-14H,1,9,11-12H2,2H3,(H,28,32)(H,29,33)
• InChIKey: ZNKUMWNNWRLHMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.982605
• LogD (pH = 7.4): 2.9826047
• Log P: 2.9826052
• 摩尔折射率: 120.3997 cm^3
• 极化性: 43.949917 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: 2.19
• LOG S: -8.15
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8