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

• ChemBase编号: 516362
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc2n(c1CNCCCc1ccccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCc1ccccc1)cccc2)N1CCOCC1
• InChI: InChI=1S/C22H26N4O2/c27-22(25-13-15-28-16-14-25)21-19(26-12-5-4-10-20(26)24-21)17-23-11-6-9-18-7-2-1-3-8-18/h1-5,7-8,10,12,23H,6,9,11,13-17H2
• InChIKey: PYEPHHSNKSJPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8529314
• LogD (pH = 7.4): 0.65432197
• Log P: 2.1609447
• 摩尔折射率: 110.6048 cm^3
• 极化性: 41.86368 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.84
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7