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

• ChemBase编号: 787828
• 分子式: C26H39N3O4
• 平均质量: 457.60556
• 单一同位素质量: 457.29405674
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)CC(=C)C
• InChI: InChI=1S/C26H39N3O4/c1-4-29(15-19(2)3)26(32)23-18-28(16-21-13-10-14-33-21)17-22(24(23)30)25(31)27-20-11-8-6-5-7-9-12-20/h17-18,20-21H,2,4-16H2,1,3H3,(H,27,31)
• InChIKey: UOBDMDDFKDWOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3268435
• LogD (pH = 7.4): 3.3268447
• Log P: 3.3268447
• 摩尔折射率: 130.0584 cm^3
• 极化性: 50.02938 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.12
• LOG S: -5.63
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7