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

• ChemBase编号: 330104
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)CC=C
• InChI: InChI=1S/C26H37N3O4/c1-3-14-29(15-4-2)26(32)23-19-28(17-21-13-10-16-33-21)18-22(24(23)30)25(31)27-20-11-8-6-5-7-9-12-20/h3-4,18-21H,1-2,5-17H2,(H,27,31)
• InChIKey: AURMTHZQRCNLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4579241
• LogD (pH = 7.4): 3.4579253
• Log P: 3.4579253
• 摩尔折射率: 130.1905 cm^3
• 极化性: 49.786205 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.55
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9