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

• ChemBase编号: 562957
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc2c1nccc2)Cc1ccccc1
• InChI: InChI=1S/C23H21N3O3/c1-2-26(14-17-8-4-3-5-9-17)23(27)19-15-29-21(25-19)16-28-20-12-6-10-18-11-7-13-24-22(18)20/h3-13,15H,2,14,16H2,1H3
• InChIKey: AOZCODVJLYYIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-ethyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-benzyl-N-ethyl-2-[(8-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): 3.4769592
• LogD (pH = 7.4): 3.4778724
• Log P: 3.477884
• 摩尔折射率: 108.9525 cm^3
• 极化性: 42.992443 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: -4.17
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6