N3-[(3-fluorophenyl)methyl]-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 832135
• 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)CCC(C)C)C(=O)NC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)7-8-24-11-16(19(26)22-3)18(25)17(12-24)20(27)23-10-14-5-4-6-15(21)9-14/h4-6,9,11-13H,7-8,10H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: QRDLPMGPHZLVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(3-fluorophenyl)methyl]-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(3-fluorophenyl)methyl]-N5-methyl-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(3-fluorobenzyl)-N'-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.406286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1428456
• LogD (pH = 7.4): 2.1428459
• Log P: 2.1428459
• 摩尔折射率: 101.7487 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: 1.42
• LOG S: -6.01
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6