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

• ChemBase编号: 501091
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(occ1CN(Cc1cc(c2nnn[nH]2)ccc1)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H20N6O/c1-11(2)16-17-14(10-23-16)9-22(3)8-12-5-4-6-13(7-12)15-18-20-21-19-15/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,20,21)
• InChIKey: OOOJPGPHXVHQQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.243825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40460914
• LogD (pH = 7.4): 0.65037477
• Log P: 0.45192996
• 摩尔折射率: 100.4048 cm^3
• 极化性: 33.727627 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.26
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6