N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 764937
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H18N4O4/c1-2-14-9-15(28-24-14)10-22-20(25)16-11-27-18(23-16)12-26-17-7-3-5-13-6-4-8-21-19(13)17/h3-9,11H,2,10,12H2,1H3,(H,22,25)
• InChIKey: SOHJRUPYKCWYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.922509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0129244
• LogD (pH = 7.4): 2.0138292
• Log P: 2.0138526
• 摩尔折射率: 99.8451 cm^3
• 极化性: 38.91513 Å^3
• 极化表面积: 103.28 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: 2.33
• LOG S: -4.89
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6