5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 629523
• 分子式: C25H31F2N3O3
• 平均质量: 459.5287464
• 单一同位素质量: 459.23334831
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1c(c(ccc1F)C)F)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2c(F)ccc(c2F)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H31F2N3O3/c1-4-17(3)30-14-19(24(32)28-13-18-21(26)10-9-16(2)22(18)27)23(31)20(15-30)25(33)29-11-7-5-6-8-12-29/h9-10,14-15,17H,4-8,11-13H2,1-3H3,(H,28,32)
• InChIKey: JOOFFNXRXUUNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-(2,6-difluoro-3-methylbenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0025663
• LogD (pH = 7.4): 4.002567
• Log P: 4.0025673
• 摩尔折射率: 123.9152 cm^3
• 极化性: 46.30963 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: 2.89
• LOG S: -6.37
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5