2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide

• ChemBase编号: 616929
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1c(noc1c1cc(NC(=O)Cc2nonc2C)ccc1)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1nonc1C)Nc1cccc(c1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H17N5O3/c1-12-6-3-4-9-16(12)19-22-20(27-25-19)14-7-5-8-15(10-14)21-18(26)11-17-13(2)23-28-24-17/h3-10H,11H2,1-2H3,(H,21,26)
• InChIKey: KTQRIUDBRYTBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.550101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1706424
• LogD (pH = 7.4): 4.170642
• Log P: 4.1706424
• 摩尔折射率: 126.403 cm^3
• 极化性: 39.115665 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5