N-(1H-indol-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 391428
• 分子式: C23H18N4O3
• 平均质量: 398.41402
• 单一同位素质量: 398.13789046
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H18N4O3/c28-23(25-12-17-11-16-5-1-2-8-18(16)26-17)19-13-30-21(27-19)14-29-20-9-3-6-15-7-4-10-24-22(15)20/h1-11,13,26H,12,14H2,(H,25,28)
• InChIKey: GEPDTTRSZGXLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1H-indol-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.254938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9152384
• LogD (pH = 7.4): 2.916146
• Log P: 2.916163
• 摩尔折射率: 110.2712 cm^3
• 极化性: 44.518787 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 1.78
• LOG S: -4.73
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6