N3-methyl-N3-(2-methylpropyl)-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: 681706
• 分子式: C21H26F3N3O4
• 平均质量: 441.4440496
• 单一同位素质量: 441.18754099
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C(F)(F)F)c1occc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1)C(C)C)C)C
• InChI: InChI=1S/C21H26F3N3O4/c1-12(2)9-26(5)20(30)15-11-27(13(3)4)10-14(17(15)28)19(29)25-18(21(22,23)24)16-7-6-8-31-16/h6-8,10-13,18H,9H2,1-5H3,(H,25,29)
• InChIKey: ZGTDAIDUJWSCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N3-(2-methylpropyl)-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: 1-isopropyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-isobutyl-1-isopropyl-N-methyl-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: 9.195012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7056196
• LogD (pH = 7.4): 2.6995838
• Log P: 2.705698
• 摩尔折射率: 108.4296 cm^3
• 极化性: 40.29774 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 1.53
• LOG S: -5.76
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5