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

• ChemBase编号: 697329
• 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)C(C)C)C(=O)NC(c1occc1)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C
• InChI: InChI=1S/C26H28N4O5/c1-17(2)29-14-20(25(33)27-18(3)22-10-7-13-35-22)24(32)21(15-29)26(34)28-11-12-30(23(31)16-28)19-8-5-4-6-9-19/h4-10,13-15,17-18H,11-12,16H2,1-3H3,(H,27,33)
• InChIKey: BQCUSGFQOLTXDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6078415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4679325
• LogD (pH = 7.4): 1.4679304
• Log P: 1.4679328
• 摩尔折射率: 129.4927 cm^3
• 极化性: 49.172085 Å^3
• 极化表面积: 103.17 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.5
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 5