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

• ChemBase编号: 584730
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n1c(onc1COC)CN(Cc1ccc(c2nn[nH]n2)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(cc1)c1n[nH]nn1)CC
• InChI: InChI=1S/C15H19N7O2/c1-3-22(9-14-16-13(10-23-2)19-24-14)8-11-4-6-12(7-5-11)15-17-20-21-18-15/h4-7H,3,8-10H2,1-2H3,(H,17,18,20,21)
• InChIKey: AVFVXLIGLKSOSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4748726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3039485
• LogD (pH = 7.4): 1.9519328
• Log P: 2.036726
• 摩尔折射率: 102.345 cm^3
• 极化性: 33.656677 Å^3
• 极化表面积: 105.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.36
• 极化表面积: 105.85 Å^2
• 可自由旋转的化学键: 8