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

• ChemBase编号: 839493
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC
• InChI: InChI=1S/C26H36N4O4/c1-3-19(18-34-2)28-25(32)22-16-30(15-21-13-9-10-14-27-21)17-23(24(22)31)26(33)29-20-11-7-5-4-6-8-12-20/h9-10,13-14,16-17,19-20H,3-8,11-12,15,18H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: JIOFJRIWLARXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-(1-methoxybutan-2-yl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-(1-methoxybutan-2-yl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-[1-(methoxymethyl)propyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.866643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8161654
• LogD (pH = 7.4): 2.8333313
• Log P: 2.833555
• 摩尔折射率: 130.6335 cm^3
• 极化性: 50.489742 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.99
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7