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

• ChemBase编号: 836781
• 分子式: C28H41N3O4
• 平均质量: 483.64284
• 单一同位素质量: 483.30970681
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCC1=CCCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C28H41N3O4/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/h10,19-20,22-23H,1-9,11-18H2,(H,29,33)(H,30,34)
• InChIKey: PUAPUYXWCRCUHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.960734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8470676
• LogD (pH = 7.4): 3.8470683
• Log P: 3.8470683
• 摩尔折射率: 138.2414 cm^3
• 极化性: 52.983025 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: 3.42
• LOG S: -7.76
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8