5-(azocane-1-carbonyl)-N-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 410848
• 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)C(C)C)C(=O)NC(c1occc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCCCC1)C(C)C)NC(c1ccco1)C
• InChI: InChI=1S/C23H31N3O4/c1-16(2)26-14-18(22(28)24-17(3)20-10-9-13-30-20)21(27)19(15-26)23(29)25-11-7-5-4-6-8-12-25/h9-10,13-17H,4-8,11-12H2,1-3H3,(H,24,28)
• InChIKey: MGIRMBSDDQQJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocane-1-carbonyl)-N-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azocane-1-carbonyl)-N-[1-(furan-2-yl)ethyl]-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azocanylcarbonyl)-N-[1-(2-furyl)ethyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.873054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.602609
• LogD (pH = 7.4): 2.6026087
• Log P: 2.6026099
• 摩尔折射率: 115.3279 cm^3
• 极化性: 43.88577 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.93
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 4