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

• ChemBase编号: 382765
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1ccccc1C
• InChI: InChI=1S/C22H19N3O3/c1-15-6-2-3-7-17(15)12-24-22(26)18-13-28-20(25-18)14-27-19-10-4-8-16-9-5-11-23-21(16)19/h2-11,13H,12,14H2,1H3,(H,24,26)
• InChIKey: VGNGRTLPWJKWOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.199072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4098966
• LogD (pH = 7.4): 3.4108036
• Log P: 3.4108214
• 摩尔折射率: 104.3484 cm^3
• 极化性: 41.071655 Å^3
• 极化表面积: 77.25 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: 2.31
• LOG S: -3.9
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6