N3-ethyl-N5-[2-(3-fluorophenyl)ethyl]-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 489761
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F)CC(=C)C
• InChI: InChI=1S/C26H32FN3O4/c1-4-30(14-18(2)3)26(33)23-17-29(15-21-9-6-12-34-21)16-22(24(23)31)25(32)28-11-10-19-7-5-8-20(27)13-19/h5,7-8,13,16-17,21H,2,4,6,9-12,14-15H2,1,3H3,(H,28,32)
• InChIKey: REIYOLQYKFZNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N5-[2-(3-fluorophenyl)ethyl]-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-[2-(3-fluorophenyl)ethyl]-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-N-(2-methyl-2-propen-1-yl)-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.803221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7942722
• LogD (pH = 7.4): 2.7942731
• Log P: 2.7942731
• 摩尔折射率: 129.4262 cm^3
• 极化性: 48.980007 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.18
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9