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

• ChemBase编号: 773095
• 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)NCCc1c(F)cccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C28H36FN3O4/c29-25-13-7-6-9-20(25)14-15-30-27(34)23-18-32(17-22-12-8-16-36-22)19-24(26(23)33)28(35)31-21-10-4-2-1-3-5-11-21/h6-7,9,13,18-19,21-22H,1-5,8,10-12,14-17H2,(H,30,34)(H,31,35)
• InChIKey: CNYBUSUEJAQDAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9275854
• LogD (pH = 7.4): 3.9275858
• Log P: 3.9275858
• 摩尔折射率: 136.5524 cm^3
• 极化性: 52.176575 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -7.71
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8