N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 636565
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H18N4O4/c1-26-15-5-4-6-16(9-15)27-13-19-23-17(12-28-19)20(25)21-10-14-11-24-8-3-2-7-18(24)22-14/h2-9,11-12H,10,13H2,1H3,(H,21,25)
• InChIKey: FDISVCZKWRFZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.053291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91413784
• LogD (pH = 7.4): 1.4357458
• Log P: 1.4498495
• 摩尔折射率: 101.2053 cm^3
• 极化性: 38.210163 Å^3
• 极化表面积: 90.89 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: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.35
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6