N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 651146
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12n(cc(n1)CNC(=O)COc1c(c(ccc1C)C)C)cccc2C
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCc1nc2n(c1)cccc2C
• InChI: InChI=1S/C20H23N3O2/c1-13-7-8-14(2)19(16(13)4)25-12-18(24)21-10-17-11-23-9-5-6-15(3)20(23)22-17/h5-9,11H,10,12H2,1-4H3,(H,21,24)
• InChIKey: UAITTXRWPFSGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.428886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6510239
• LogD (pH = 7.4): 3.3316495
• Log P: 3.3562255
• 摩尔折射率: 99.4583 cm^3
• 极化性: 37.34416 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: 3.71
• LOG S: -4.83
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5