N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyridin-4-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 435947
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1ccncc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCc1ccncc1
• InChI: InChI=1S/C27H36N4O4/c32-25-23(26(33)29-15-12-20-10-13-28-14-11-20)18-31(17-22-9-6-16-35-22)19-24(25)27(34)30-21-7-4-2-1-3-5-8-21/h10-11,13-14,18-19,21-22H,1-9,12,15-17H2,(H,29,33)(H,30,34)
• InChIKey: ARKJINPIMGMOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyridin-4-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyridin-4-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-4-oxo-N'-[2-(4-pyridinyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.790001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4509158
• LogD (pH = 7.4): 2.5654752
• Log P: 2.5672114
• 摩尔折射率: 134.1791 cm^3
• 极化性: 51.605415 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -6.54
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8