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

• ChemBase编号: 583031
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCCc1ccncc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCCc1ccncc1
• InChI: InChI=1S/C28H38N4O4/c33-26-24(27(34)30-14-6-8-21-12-15-29-16-13-21)19-32(18-23-11-7-17-36-23)20-25(26)28(35)31-22-9-4-2-1-3-5-10-22/h12-13,15-16,19-20,22-23H,1-11,14,17-18H2,(H,30,34)(H,31,35)
• InChIKey: JOPXSDFVAPEDLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8950794
• LogD (pH = 7.4): 3.0100367
• Log P: 3.01178
• 摩尔折射率: 138.7801 cm^3
• 极化性: 53.44404 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: 1.7
• LOG S: -7.08
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9