N3-cyclooctyl-N5-(furan-2-ylmethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 345058
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCc1occc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)NCc1ccco1)NC1CCCCCCC1
• InChI: InChI=1S/C26H30N4O4/c31-24-22(25(32)28-15-21-12-8-14-34-21)17-30(16-20-11-6-7-13-27-20)18-23(24)26(33)29-19-9-4-2-1-3-5-10-19/h6-8,11-14,17-19H,1-5,9-10,15-16H2,(H,28,32)(H,29,33)
• InChIKey: BTWBDAUWHYOGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-(furan-2-ylmethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-(furan-2-ylmethyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-(2-furylmethyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.882615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7087636
• LogD (pH = 7.4): 2.725928
• Log P: 2.726153
• 摩尔折射率: 127.6507 cm^3
• 极化性: 48.89348 Å^3
• 极化表面积: 104.54 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: 2
• Log P: 1.69
• LOG S: -6.67
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 7