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

• ChemBase编号: 559657
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1cc(F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2cccc(c2)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H30FN3O3/c1-3-17(2)28-15-20(23(30)26-14-18-9-8-10-19(25)13-18)22(29)21(16-28)24(31)27-11-6-4-5-7-12-27/h8-10,13,15-17H,3-7,11-12,14H2,1-2H3,(H,26,30)
• InChIKey: YDEJMDFDAGDNNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.346443
• LogD (pH = 7.4): 3.346444
• Log P: 3.346444
• 摩尔折射率: 118.6576 cm^3
• 极化性: 44.835983 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: 2.25
• LOG S: -5.74
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5