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

• ChemBase编号: 776400
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C)C
• InChI: InChI=1S/C24H37N3O4/c1-17(2)26(3)24(30)21-16-27(14-19-12-9-13-31-19)15-20(22(21)28)23(29)25-18-10-7-5-4-6-8-11-18/h15-19H,4-14H2,1-3H3,(H,25,29)
• InChIKey: QCMINPVOOLAJRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.373238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.768808
• LogD (pH = 7.4): 2.7688086
• Log P: 2.7688086
• 摩尔折射率: 121.0325 cm^3
• 极化性: 46.59631 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.46
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5