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

• ChemBase编号: 593460
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(nc2n(c1CNCCc1cc(Cl)ccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: Clc1cccc(c1)CCNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H23ClN4O2/c22-17-5-3-4-16(14-17)7-8-23-15-18-20(21(27)25-10-12-28-13-11-25)24-19-6-1-2-9-26(18)19/h1-6,9,14,23H,7-8,10-13,15H2
• InChIKey: MWMXUEFAWKYBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-chlorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(3-chlorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(3-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): -0.6357402
• LogD (pH = 7.4): 0.9367269
• Log P: 2.3204207
• 摩尔折射率: 110.8086 cm^3
• 极化性: 41.89512 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: 2.36
• LOG S: -4.18
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6