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

• ChemBase编号: 525282
• 分子式: C24H29F2N3O3
• 平均质量: 445.5021664
• 单一同位素质量: 445.21769824
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(cc(cc1)F)F)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccc(cc2F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H29F2N3O3/c1-16(2)13-28-14-19(23(31)27-12-17-7-8-18(25)11-21(17)26)22(30)20(15-28)24(32)29-9-5-3-4-6-10-29/h7-8,11,14-16H,3-6,9-10,12-13H2,1-2H3,(H,27,31)
• InChIKey: CIFKVOUWWNIHCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4375427
• LogD (pH = 7.4): 3.4375436
• Log P: 3.4375436
• 摩尔折射率: 118.9268 cm^3
• 极化性: 44.551712 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: 2.48
• LOG S: -6.28
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5