N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 468284
• 分子式: C20H21N7O3
• 平均质量: 407.42584
• 单一同位素质量: 407.17058757
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)CCn1cccn1
• InChI: InChI=1S/C20H21N7O3/c1-2-25(10-11-26-9-3-8-22-26)20(28)19-12-18(30-24-19)13-29-17-6-4-16(5-7-17)27-15-21-14-23-27/h3-9,12,14-15H,2,10-11,13H2,1H3
• InChIKey: FIEJUTKIFPFAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4938942
• LogD (pH = 7.4): 1.4941218
• Log P: 1.4941247
• 摩尔折射率: 122.2299 cm^3
• 极化性: 41.26988 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.86
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 8