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

• ChemBase编号: 762692
• 分子式: C24H21F4N3O4
• 平均质量: 491.4348528
• 单一同位素质量: 491.14681905
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C24H21F4N3O4/c1-3-8-29-22(33)18-12-31(11-17-6-4-14(2)35-17)13-19(21(18)32)23(34)30-10-15-9-16(24(26,27)28)5-7-20(15)25/h3-7,9,12-13H,1,8,10-11H2,2H3,(H,29,33)(H,30,34)
• InChIKey: QQULBWAVUNBQJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1253068
• LogD (pH = 7.4): 3.125306
• Log P: 3.125307
• 摩尔折射率: 120.6161 cm^3
• 极化性: 43.74633 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: 2.34
• LOG S: -8.28
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8