1-(butan-2-yl)-N3-ethyl-N5-[(3-fluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 369283
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)F)C(CC)C
• InChI: InChI=1S/C20H24FN3O3/c1-4-13(3)24-11-16(19(26)22-5-2)18(25)17(12-24)20(27)23-10-14-7-6-8-15(21)9-14/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: QJNMFVTXTWQXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-ethyl-N5-[(3-fluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-[(3-fluorophenyl)methyl]-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-ethyl-N'-(3-fluorobenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.376171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.184641
• LogD (pH = 7.4): 2.1846411
• Log P: 2.1846411
• 摩尔折射率: 101.7665 cm^3
• 极化性: 38.215755 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -5.94
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5