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

• ChemBase编号: 586512
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C25H39N3O4/c1-18(2)12-13-26-24(30)21-16-28(15-20-11-8-14-32-20)17-22(23(21)29)25(31)27-19-9-6-4-3-5-7-10-19/h16-20H,3-15H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: WJUZHUNHUGTIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.382667
• LogD (pH = 7.4): 3.3826675
• Log P: 3.3826678
• 摩尔折射率: 125.3906 cm^3
• 极化性: 48.434273 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: 2.71
• LOG S: -6.82
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7