N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 610931
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C19H17N5O3/c1-13-19(23-27-22-13)26-10-9-20-18(25)15-7-8-17-21-16(12-24(17)11-15)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,20,25)
• InChIKey: KULSDCQKZGZHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.211924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6346993
• LogD (pH = 7.4): 1.8226056
• Log P: 1.825664
• 摩尔折射率: 100.5035 cm^3
• 极化性: 37.90985 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.76
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6