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

• ChemBase编号: 453763
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1nc(cs1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2scc(n2)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C22H30N4O3S/c1-15(2)11-25-12-17(21(28)23-10-19-24-16(3)14-30-19)20(27)18(13-25)22(29)26-8-6-4-5-7-9-26/h12-15H,4-11H2,1-3H3,(H,23,28)
• InChIKey: NXXVFJDJCLARKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.0154693
• 摩尔折射率: 117.6209 cm^3
• 极化性: 44.734467 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.133287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.01532
• LogD (pH = 7.4): 2.0154667

Provided by Chembridge

• Log P: 1.04
• LOG S: -5.47
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1