5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 376811
• 分子式: C27H41N3O4
• 平均质量: 471.63214
• 单一同位素质量: 471.30970681
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)N1CCCCCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C27H41N3O4/c31-25-23(26(32)28-21-12-7-3-1-4-8-13-21)19-29(18-22-14-11-17-34-22)20-24(25)27(33)30-15-9-5-2-6-10-16-30/h19-22H,1-18H2,(H,28,32)
• InChIKey: VAPFKJMGBBTWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 5-(1-azocanylcarbonyl)-N-cyclooctyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.318425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.734928
• LogD (pH = 7.4): 3.734929
• Log P: 3.734929
• 摩尔折射率: 133.2091 cm^3
• 极化性: 51.387394 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.89
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5