{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 515663
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: c1(nc2n(c1CNCc1oc(cc1)C)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1ccc(o1)C)cc(cc2)Cl)N1CCCCCCC1
• InChI: InChI=1S/C22H27ClN4O2/c1-16-7-9-18(29-16)13-24-14-19-21(25-20-10-8-17(23)15-27(19)20)22(28)26-11-5-3-2-4-6-12-26/h7-10,15,24H,2-6,11-14H2,1H3
• InChIKey: OCKPCYCWFXPTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8351105
• LogD (pH = 7.4): 3.1294932
• Log P: 3.2495713
• 摩尔折射率: 115.8637 cm^3
• 极化性: 43.607754 Å^3
• 极化表面积: 62.78 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.0
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5