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

• ChemBase编号: 324640
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(n2c(n1)cccc2)CN[C@@H](c1ccc(cc1)OC)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)[C@H](NCc1c(nc2n1cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H26N4O3/c1-16(17-6-8-18(28-2)9-7-17)23-15-19-21(22(27)25-11-13-29-14-12-25)24-20-5-3-4-10-26(19)20/h3-10,16,23H,11-15H2,1-2H3/t16-/m1/s1
• InChIKey: MPYYYYHEUKEAMD-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-1-(4-methoxyphenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1R)-1-(4-methoxyphenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (1R)-1-(4-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): -0.80753356
• LogD (pH = 7.4): 0.9273106
• Log P: 1.6866186
• 摩尔折射率: 112.1308 cm^3
• 极化性: 42.615753 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.08
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5