N-(4-methyl-4-phenylpentan-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 592492
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c12n(c(cn1)CC(=O)NC(CC(c1ccccc1)(C)C)C)cccc2C
• Canonical SMILES: CC(CC(c1ccccc1)(C)C)NC(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C22H27N3O/c1-16-9-8-12-25-19(15-23-21(16)25)13-20(26)24-17(2)14-22(3,4)18-10-6-5-7-11-18/h5-12,15,17H,13-14H2,1-4H3,(H,24,26)
• InChIKey: OMQIDOHWMAHHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-4-phenylpentan-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-(4-methyl-4-phenylpentan-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-(1,3-dimethyl-3-phenylbutyl)-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.748748
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9144905
• LogD (pH = 7.4): 3.6574929
• Log P: 3.708798
• 摩尔折射率: 106.2927 cm^3
• 极化性: 40.59895 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.99
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 6