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

• ChemBase编号: 630508
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc2n(c1CNCCc1cc(OC)ccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CCNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N4O3/c1-28-18-6-4-5-17(15-18)8-9-23-16-19-21(22(27)25-11-13-29-14-12-25)24-20-7-2-3-10-26(19)20/h2-7,10,15,23H,8-9,11-14,16H2,1H3
• InChIKey: PFVXIRIKLZAMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(3-methoxyphenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(3-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): -1.4096196
• LogD (pH = 7.4): 0.15077864
• Log P: 1.5587047
• 摩尔折射率: 112.467 cm^3
• 极化性: 42.542767 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: -3.3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6