N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 727725
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H18N4O4/c1-3-12-6-14(24-20-12)9-19-17(22)16-7-15(25-21-16)10-23-13-5-4-11(2)18-8-13/h4-8H,3,9-10H2,1-2H3,(H,19,22)
• InChIKey: MMPCFHRHXHORQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.888894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83066857
• LogD (pH = 7.4): 1.0359348
• Log P: 1.0393842
• 摩尔折射率: 89.6415 cm^3
• 极化性: 33.25514 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: 1.58
• LOG S: -4.67
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6