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

• ChemBase编号: 494358
• 分子式: C22H20F3N3O4
• 平均质量: 447.4071096
• 单一同位素质量: 447.1405908
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C22H20F3N3O4/c1-2-26-20(30)15-12-28(11-14-7-4-3-5-8-14)13-16(18(15)29)21(31)27-19(22(23,24)25)17-9-6-10-32-17/h3-10,12-13,19H,2,11H2,1H3,(H,26,30)(H,27,31)
• InChIKey: WDVVSGZWWKAVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-ethyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-ethyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-ethyl-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: 9.08278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.545516
• LogD (pH = 7.4): 2.5377202
• Log P: 2.5456169
• 摩尔折射率: 109.9825 cm^3
• 极化性: 40.65065 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: 1.63
• LOG S: -6.61
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6