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

• ChemBase编号: 687257
• 分子式: C26H41N3O5
• 平均质量: 475.62084
• 单一同位素质量: 475.30462143
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C(C)C
• InChI: InChI=1S/C26H41N3O5/c1-19(2)29(13-15-33-3)26(32)23-18-28(16-21-12-9-14-34-21)17-22(24(23)30)25(31)27-20-10-7-5-4-6-8-11-20/h17-21H,4-16H2,1-3H3,(H,27,31)
• InChIKey: SXCLULIHGCJKRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7218323
• LogD (pH = 7.4): 2.721833
• Log P: 2.721833
• 摩尔折射率: 132.076 cm^3
• 极化性: 50.981926 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.76
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7