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

• ChemBase编号: 479778
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCCSC)C(=O)N1CCCCCC1
• Canonical SMILES: CSCCCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H33N3O3S/c1-16(2)13-23-14-17(20(26)22-9-8-12-28-3)19(25)18(15-23)21(27)24-10-6-4-5-7-11-24/h14-16H,4-13H2,1-3H3,(H,22,26)
• InChIKey: WIXSOECBSRSDGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4359019
• LogD (pH = 7.4): 2.435903
• Log P: 2.435903
• 摩尔折射率: 115.7187 cm^3
• 极化性: 44.161182 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.5
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6