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

• ChemBase编号: 557860
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2onc(c2)C)C)ccc1
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H16N6O/c1-10-6-13(21-17-10)9-20(2)8-11-4-3-5-12(7-11)14-15-18-19-16-14/h3-7H,8-9H2,1-2H3,(H,15,16,18,19)
• InChIKey: BNMNULSAOPSVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2449937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6722661
• LogD (pH = 7.4): -0.4614051
• Log P: -0.6463492
• 摩尔折射率: 92.4865 cm^3
• 极化性: 30.05087 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.62
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5