5-(azocane-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 555942
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N1CCCCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H29N3O4/c1-3-11-24-22(28)19-15-25(14-18-10-9-17(2)30-18)16-20(21(19)27)23(29)26-12-7-5-4-6-8-13-26/h3,9-10,15-16H,1,4-8,11-14H2,2H3,(H,24,28)
• InChIKey: IVOSYHGMFJLLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocane-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azocane-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-5-(1-azocanylcarbonyl)-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.874446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.343462
• LogD (pH = 7.4): 2.3434632
• Log P: 2.3434632
• 摩尔折射率: 116.0541 cm^3
• 极化性: 43.566742 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.94
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6