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

• ChemBase编号: 860672
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C26H26N4O5/c1-3-11-27-25(33)21-15-28(14-20-10-9-18(2)35-20)16-22(24(21)32)26(34)29-12-13-30(23(31)17-29)19-7-5-4-6-8-19/h3-10,15-16H,1,11-14,17H2,2H3,(H,27,33)
• InChIKey: ZAAVPFGACLFUPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1237135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2087857
• LogD (pH = 7.4): 1.2087859
• Log P: 1.208786
• 摩尔折射率: 130.2189 cm^3
• 极化性: 48.852573 Å^3
• 极化表面积: 103.17 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.29
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 7