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

• ChemBase编号: 440764
• 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(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H21N7O3/c1-3-26-9-8-22-19(26)11-25(2)20(28)18-10-17(30-24-18)12-29-16-6-4-15(5-7-16)27-14-21-13-23-27/h4-10,13-14H,3,11-12H2,1-2H3
• InChIKey: FTFPVWCQYXWGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-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): 0.6330171
• LogD (pH = 7.4): 1.1507313
• Log P: 1.1673894
• 摩尔折射率: 111.0286 cm^3
• 极化性: 41.195866 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.58
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 7