5-(azepane-1-carbonyl)-N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 559394
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(ccc(c1)F)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cc(F)ccc2C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H32FN3O3/c1-17(2)14-28-15-21(24(31)27-13-19-12-20(26)9-8-18(19)3)23(30)22(16-28)25(32)29-10-6-4-5-7-11-29/h8-9,12,15-17H,4-7,10-11,13-14H2,1-3H3,(H,27,31)
• InChIKey: XAKWSRKQCPCVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(5-fluoro-2-methylbenzyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.699785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.808262
• LogD (pH = 7.4): 3.808263
• Log P: 3.808263
• 摩尔折射率: 123.7516 cm^3
• 极化性: 46.596905 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.38
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5