N-cyclooctyl-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 830633
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C17H23N3O/c1-13-11-20-12-14(9-10-16(20)18-13)17(21)19-15-7-5-3-2-4-6-8-15/h9-12,15H,2-8H2,1H3,(H,19,21)
• InChIKey: FEBQCWCIJGWCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-cyclooctyl-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-cyclooctyl-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.378846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9974481
• LogD (pH = 7.4): 2.6326253
• Log P: 2.6536438
• 摩尔折射率: 84.7192 cm^3
• 极化性: 31.88768 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.43
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2