5-(azocane-1-carbonyl)-N-butyl-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 759348
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N1CCCCCCC1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H31N3O4/c1-2-3-11-24-22(28)19-16-25(15-18-10-9-14-30-18)17-20(21(19)27)23(29)26-12-7-5-4-6-8-13-26/h9-10,14,16-17H,2-8,11-13,15H2,1H3,(H,24,28)
• InChIKey: QTOKFJNNKBSDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocane-1-carbonyl)-N-butyl-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azocane-1-carbonyl)-N-butyl-1-(furan-2-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azocanylcarbonyl)-N-butyl-1-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7365499
• LogD (pH = 7.4): 2.736551
• Log P: 2.736551
• 摩尔折射率: 115.6153 cm^3
• 极化性: 43.886047 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.95
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5