N-ethyl-N-(2-hydroxy-3-phenoxypropyl)-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 765459
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N(CC(COc1ccccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1c(C)nc2n1cc(C)cc2)CC(COc1ccccc1)O
• InChI: InChI=1S/C21H25N3O3/c1-4-23(13-17(25)14-27-18-8-6-5-7-9-18)21(26)20-16(3)22-19-11-10-15(2)12-24(19)20/h5-12,17,25H,4,13-14H2,1-3H3
• InChIKey: REWJHUCSXNLDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxy-3-phenoxypropyl)-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-hydroxy-3-phenoxypropyl)-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-ethyl-N-(2-hydroxy-3-phenoxypropyl)-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8723481
• LogD (pH = 7.4): 1.9910955
• Log P: 1.9928571
• 摩尔折射率: 105.5817 cm^3
• 极化性: 39.755253 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.54
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7