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

• ChemBase编号: 746179
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc2n(c1CNCCc1c(OC)cccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccccc1CCNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N4O3/c1-28-19-7-3-2-6-17(19)9-10-23-16-18-21(22(27)25-12-14-29-15-13-25)24-20-8-4-5-11-26(18)20/h2-8,11,23H,9-10,12-16H2,1H3
• InChIKey: SCYHPEHZBDIGPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3619115
• LogD (pH = 7.4): 0.24171506
• Log P: 1.5587047
• 摩尔折射率: 112.467 cm^3
• 极化性: 42.543636 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.45
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6