2-(4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}morpholin-3-yl)acetamide

• ChemBase编号: 499160
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(n2c(nc1c1ccc(cc1)OC)cccc2)CN1C(CC(=O)N)COCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2n(c1CN1CCOCC1CC(=O)N)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-27-17-7-5-15(6-8-17)21-18(25-9-3-2-4-20(25)23-21)13-24-10-11-28-14-16(24)12-19(22)26/h2-9,16H,10-14H2,1H3,(H2,22,26)
• InChIKey: WNTBAUSMXUKOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}morpholin-3-yl)acetamide
• IUPAC传统名: 2-(4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}morpholin-3-yl)acetamide
• 别名: 2-(4-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.157377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44603714
• LogD (pH = 7.4): 1.0582871
• Log P: 1.2456717
• 摩尔折射率: 106.9349 cm^3
• 极化性: 42.337006 Å^3
• 极化表面积: 82.09 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.61
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 6