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

• ChemBase编号: 495349
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCc1ccccc1
• InChI: InChI=1S/C20H17N5O3/c26-20(22-11-15-4-2-1-3-5-15)19-10-18(28-24-19)12-27-17-8-6-16(7-9-17)25-14-21-13-23-25/h1-10,13-14H,11-12H2,(H,22,26)
• InChIKey: IHVFLRKHFXPNRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.156793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4084349
• LogD (pH = 7.4): 2.408525
• Log P: 2.4085329
• 摩尔折射率: 104.2048 cm^3
• 极化性: 38.899387 Å^3
• 极化表面积: 95.07 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: 3.0
• LOG S: -5.17
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7