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

• ChemBase编号: 677220
• 分子式: C20H24F3N3O4
• 平均质量: 427.4174696
• 单一同位素质量: 427.17189092
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C20H24F3N3O4/c1-11(2)26-9-12(15(27)13(10-26)18(29)25-19(3,4)5)17(28)24-16(20(21,22)23)14-7-6-8-30-14/h6-11,16H,1-5H3,(H,24,28)(H,25,29)
• InChIKey: SVCZSLLJPPSXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-isopropyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-isopropyl-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: 9.1335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2915885
• LogD (pH = 7.4): 2.2846434
• Log P: 2.2916784
• 摩尔折射率: 103.5943 cm^3
• 极化性: 38.484352 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -6.31
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5