N-benzyl-N-ethyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 494206
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)Cc1ccccc1
• InChI: InChI=1S/C23H21N3O3/c1-2-26(14-17-7-4-3-5-8-17)23(27)21-15-29-22(25-21)16-28-19-10-11-20-18(13-19)9-6-12-24-20/h3-13,15H,2,14,16H2,1H3
• InChIKey: JPMKBUDXYIMBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-ethyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-benzyl-N-ethyl-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4257922
• LogD (pH = 7.4): 3.4771836
• Log P: 3.477884
• 摩尔折射率: 108.9525 cm^3
• 极化性: 42.985863 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.15
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6