methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 496640
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2nnc(o2)C)C)cc1
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C13H15N7O/c1-9-14-15-12(21-9)8-20(2)7-10-3-5-11(6-4-10)13-16-18-19-17-13/h3-6H,7-8H2,1-2H3,(H,16,17,18,19)
• InChIKey: YVLIDXQISLZPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(2H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 7.4732237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08954247
• LogD (pH = 7.4): 0.62728727
• Log P: 0.72438014
• 摩尔折射率: 91.2688 cm^3
• 极化性: 29.193993 Å^3
• 极化表面积: 96.62 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: 1.27
• LOG S: -1.36
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 5