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

• ChemBase编号: 742440
• 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)C(CC)C)C(=O)NCc1c(ccc(c1)F)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2cc(F)ccc2C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H32FN3O3/c1-4-18(3)29-15-21(24(31)27-14-19-13-20(26)10-9-17(19)2)23(30)22(16-29)25(32)28-11-7-5-6-8-12-28/h9-10,13,15-16,18H,4-8,11-12,14H2,1-3H3,(H,27,31)
• InChIKey: NLMADGDKLUPYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8598645
• LogD (pH = 7.4): 3.8598654
• Log P: 3.8598654
• 摩尔折射率: 123.6988 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: 2.7
• LOG S: -6.08
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5