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

• ChemBase编号: 828677
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C24H37N3O4/c1-17(2)13-25-23(29)20-15-27(14-19-11-8-12-31-19)16-21(22(20)28)24(30)26-18-9-6-4-3-5-7-10-18/h15-19H,3-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: WTBYUAAULGQTCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.033848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.016052
• LogD (pH = 7.4): 3.0160527
• Log P: 3.0160527
• 摩尔折射率: 120.7126 cm^3
• 极化性: 46.59631 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -6.25
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6