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

• ChemBase编号: 514421
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(C(=O)C2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C26H28N4O5/c1-18(2)14-28-15-21(25(33)27-13-20-9-6-12-35-20)24(32)22(16-28)26(34)29-10-11-30(23(31)17-29)19-7-4-3-5-8-19/h3-9,12,15-16,18H,10-11,13-14,17H2,1-2H3,(H,27,33)
• InChIKey: KLFKREPELOXNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-1-isobutyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.946528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5222777
• LogD (pH = 7.4): 1.5222769
• Log P: 1.522278
• 摩尔折射率: 129.6507 cm^3
• 极化性: 49.172417 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: 2.11
• LOG S: -5.01
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 6