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

• ChemBase编号: 367750
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(c(onc1C)C)CN(Cc1ccc(c2nn[nH]n2)cc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C15H18N6O/c1-10-14(11(2)22-18-10)9-21(3)8-12-4-6-13(7-5-12)15-16-19-20-17-15/h4-7H,8-9H2,1-3H3,(H,16,17,19,20)
• InChIKey: UDFFYGXEWMRLPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5214107
• LogD (pH = 7.4): 1.9592704
• Log P: 1.8253496
• 摩尔折射率: 97.7587 cm^3
• 极化性: 31.807789 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.531666

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.12
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5