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

• ChemBase编号: 516870
• 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)C(CC)C)C(=O)NCCCSC)C(=O)N1CCCCCC1
• Canonical SMILES: CSCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCCC1)C(CC)C
• InChI: InChI=1S/C21H33N3O3S/c1-4-16(2)24-14-17(20(26)22-10-9-13-28-3)19(25)18(15-24)21(27)23-11-7-5-6-8-12-23/h14-16H,4-13H2,1-3H3,(H,22,26)
• InChIKey: QCJLAYJSSNUDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4875042
• LogD (pH = 7.4): 2.4875052
• Log P: 2.4875052
• 摩尔折射率: 115.6659 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: 1.34
• LOG S: -5.2
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6