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

• ChemBase编号: 559122
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(nc2n(c1CNCCc1c(F)cccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccccc1F)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H23FN4O2/c22-17-6-2-1-5-16(17)8-9-23-15-18-20(21(27)25-11-13-28-14-12-25)24-19-7-3-4-10-26(18)19/h1-7,10,23H,8-9,11-15H2
• InChIKey: QZKHQZYLVNYJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-fluorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(2-fluorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(2-fluorophenyl)-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): -1.0230439
• LogD (pH = 7.4): 0.60854816
• Log P: 1.8590779
• 摩尔折射率: 106.2202 cm^3
• 极化性: 39.697636 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.7
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6