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

• ChemBase编号: 319723
• 分子式: C21H20N6O3
• 平均质量: 404.4219
• 单一同位素质量: 404.15968853
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CCc1ccccn1
• InChI: InChI=1S/C21H20N6O3/c1-26(11-9-16-4-2-3-10-23-16)21(28)20-12-19(30-25-20)13-29-18-7-5-17(6-8-18)27-15-22-14-24-27/h2-8,10,12,14-15H,9,11,13H2,1H3
• InChIKey: XYKDXSQXLNQNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[2-(2-pyridinyl)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): 1.6889504
• LogD (pH = 7.4): 1.7324355
• Log P: 1.7330211
• 摩尔折射率: 111.1218 cm^3
• 极化性: 41.69558 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.84
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 8