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

• ChemBase编号: 845257
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12n(c(cn1)CNC(=O)COc1c(c(ccc1)C)C)cccc2C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)COc1cccc(c1C)C
• InChI: InChI=1S/C19H21N3O2/c1-13-6-4-8-17(15(13)3)24-12-18(23)20-10-16-11-21-19-14(2)7-5-9-22(16)19/h4-9,11H,10,12H2,1-3H3,(H,20,23)
• InChIKey: SCXNVERKOJTKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9186122
• LogD (pH = 7.4): 2.637251
• Log P: 2.6813333
• 摩尔折射率: 94.8168 cm^3
• 极化性: 35.57876 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.45
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5