N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 682484
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1ccccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCc1ccccc1
• InChI: InChI=1S/C28H37N3O4/c32-26-24(27(33)29-16-15-21-10-5-4-6-11-21)19-31(18-23-14-9-17-35-23)20-25(26)28(34)30-22-12-7-2-1-3-8-13-22/h4-6,10-11,19-20,22-23H,1-3,7-9,12-18H2,(H,29,33)(H,30,34)
• InChIKey: NIVQDRACHJFVBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7848833
• LogD (pH = 7.4): 3.784884
• Log P: 3.784884
• 摩尔折射率: 136.336 cm^3
• 极化性: 52.494396 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: 2.82
• LOG S: -7.45
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8