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

• ChemBase编号: 343233
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1ccccn1
• InChI: InChI=1S/C20H18N6O3/c1-25(11-15-4-2-3-9-22-15)20(27)19-10-18(29-24-19)12-28-17-7-5-16(6-8-17)26-14-21-13-23-26/h2-10,13-14H,11-12H2,1H3
• InChIKey: AISOWLKWNJROSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(2-pyridinylmethyl)-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): 1.4782248
• LogD (pH = 7.4): 1.4957796
• Log P: 1.4960084
• 摩尔折射率: 106.4224 cm^3
• 极化性: 39.85839 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.59
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7