3-[2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 469589
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc2n(c1CNCCN1C(=O)OCC1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C1OCCN1CCNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H27N5O3/c1-15-6-5-10-25-16(14-21-7-11-24-12-13-28-20(24)27)17(22-18(15)25)19(26)23-8-3-2-4-9-23/h5-6,10,21H,2-4,7-9,11-14H2,1H3
• InChIKey: GIXDZTSIOIMMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4172574
• LogD (pH = 7.4): 0.31396064
• Log P: 0.9788347
• 摩尔折射率: 106.6898 cm^3
• 极化性: 40.149685 Å^3
• 极化表面积: 79.18 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: 1.17
• LOG S: -3.06
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6