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

• ChemBase编号: 487622
• 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)NCCc1cc(F)ccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H36FN3O4/c29-21-9-6-8-20(16-21)13-14-30-27(34)24-18-32(17-23-12-7-15-36-23)19-25(26(24)33)28(35)31-22-10-4-2-1-3-5-11-22/h6,8-9,16,18-19,22-23H,1-5,7,10-15,17H2,(H,30,34)(H,31,35)
• InChIKey: IMMMAOCFGWFCGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547514
• 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: 52.176662 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: -7.92
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8