N3-ethyl-N5-[(5-fluoro-2-methylphenyl)methyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 608408
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C25H26FN3O3/c1-3-27-24(31)21-15-29(12-11-18-7-5-4-6-8-18)16-22(23(21)30)25(32)28-14-19-13-20(26)10-9-17(19)2/h4-10,13,15-16H,3,11-12,14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: ATGCIMROZFSLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N5-[(5-fluoro-2-methylphenyl)methyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-[(5-fluoro-2-methylphenyl)methyl]-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-ethyl-N'-(5-fluoro-2-methylbenzyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.393792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.415291
• LogD (pH = 7.4): 3.4152913
• Log P: 3.4152913
• 摩尔折射率: 122.4839 cm^3
• 极化性: 45.785213 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -7.62
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7