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

• ChemBase编号: 355088
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCCCOCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCOCCCNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H36N4O4/c1-2-34-16-10-15-28-25(32)22-18-30(17-21-13-8-9-14-27-21)19-23(24(22)31)26(33)29-20-11-6-4-3-5-7-12-20/h8-9,13-14,18-20H,2-7,10-12,15-17H2,1H3,(H,28,32)(H,29,33)
• InChIKey: PUOKRYGKKDXWJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2938359
• LogD (pH = 7.4): 2.3110015
• Log P: 2.3112254
• 摩尔折射率: 131.3047 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: 10
• 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: -6.71
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8