[1-(2-chlorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 634239
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(c(n2c(n1)cccc2)CNC(c1c(Cl)cccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1Cl)C)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H23ClN4O2/c1-15(16-6-2-3-7-17(16)22)23-14-18-20(21(27)25-10-12-28-13-11-25)24-19-8-4-5-9-26(18)19/h2-9,15,23H,10-14H2,1H3
• InChIKey: UAZIYQCGMOGRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-chlorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(2-chlorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(2-chlorophenyl)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49371862
• LogD (pH = 7.4): 2.1099892
• Log P: 2.4483345
• 摩尔折射率: 110.4724 cm^3
• 极化性: 41.972466 Å^3
• 极化表面积: 58.87 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: 1.73
• LOG S: -3.78
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5