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

• ChemBase编号: 582624
• 分子式: C23H20F3N3O4
• 平均质量: 459.4178096
• 单一同位素质量: 459.1405908
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C23H20F3N3O4/c1-2-10-27-21(31)16-13-29(12-15-7-4-3-5-8-15)14-17(19(16)30)22(32)28-20(23(24,25)26)18-9-6-11-33-18/h2-9,11,13-14,20H,1,10,12H2,(H,27,31)(H,28,32)
• InChIKey: LSKUGFYTEDCIHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.118003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9199657
• LogD (pH = 7.4): 2.9127707
• Log P: 2.9200587
• 摩尔折射率: 114.3966 cm^3
• 极化性: 42.21627 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: 1.88
• LOG S: -6.86
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8