2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 538712
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c12n(c(CC(=O)N(CC(C)C)CC#Cc3ccccc3)cn1)cccc2C
• Canonical SMILES: CC(CN(C(=O)Cc1cnc2n1cccc2C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C23H25N3O/c1-18(2)17-25(13-8-12-20-10-5-4-6-11-20)22(27)15-21-16-24-23-19(3)9-7-14-26(21)23/h4-7,9-11,14,16,18H,13,15,17H2,1-3H3
• InChIKey: JPMHIXNNZWIWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-isobutyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.119479
• LogD (pH = 7.4): 3.8624542
• Log P: 3.91375
• 摩尔折射率: 107.767 cm^3
• 极化性: 41.333004 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.98
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 7