N3-cyclooctyl-N5-[(5-fluoro-2-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 367734
• 分子式: C28H36FN3O4
• 平均质量: 497.6015432
• 单一同位素质量: 497.26898487
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1c(ccc(c1)F)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C28H36FN3O4/c1-19-11-12-21(29)14-20(19)15-30-27(34)24-17-32(16-23-10-7-13-36-23)18-25(26(24)33)28(35)31-22-8-5-3-2-4-6-9-22/h11-12,14,17-18,22-23H,2-10,13,15-16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: FCVHTEFEEHYEJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.325708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1523457
• LogD (pH = 7.4): 4.152346
• Log P: 4.152346
• 摩尔折射率: 136.8386 cm^3
• 极化性: 52.099472 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -7.69
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7