2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 319031
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12n(c(CC(=O)N3CCN(c4ccccc4)CCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H24N4O/c1-17-7-5-12-25-19(16-22-21(17)25)15-20(26)24-11-6-10-23(13-14-24)18-8-3-2-4-9-18/h2-5,7-9,12,16H,6,10-11,13-15H2,1H3
• InChIKey: DKEXMGWWRQPYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
• 别名: 8-methyl-3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.03

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3914857
• LogD (pH = 7.4): 2.2168741
• Log P: 2.2693293
• 摩尔折射率: 105.1923 cm^3
• 极化性: 39.155075 Å^3
• 极化表面积: 40.85 Å^2