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

• ChemBase编号: 534505
• 分子式: C24H20N6O3
• 平均质量: 440.454
• 单一同位素质量: 440.15968853
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H20N6O3/c1-29(13-18-7-6-17-4-2-3-5-22(17)27-18)24(31)23-12-21(33-28-23)14-32-20-10-8-19(9-11-20)30-16-25-15-26-30/h2-12,15-16H,13-14H2,1H3
• InChIKey: ZAVAGTFBZFKLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-2-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(2-quinolinylmethyl)-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): 2.8666658
• LogD (pH = 7.4): 2.8712764
• Log P: 2.8713355
• 摩尔折射率: 122.5006 cm^3
• 极化性: 47.33716 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: 2.57
• LOG S: -4.84
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7