N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

• ChemBase编号: 553839
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N(Cc2nocc2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1onc(n1)c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C20H16N4O3/c1-24(13-15-11-12-26-22-15)20(25)17-10-6-5-9-16(17)19-21-18(23-27-19)14-7-3-2-4-8-14/h2-12H,13H2,1H3
• InChIKey: KANUKQAOHMZFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7973235
• LogD (pH = 7.4): 3.7973237
• Log P: 3.7973237
• 摩尔折射率: 121.591 cm^3
• 极化性: 38.090454 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5