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

• ChemBase编号: 718217
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: o1c(nnc1NCc1cc(c2nnn[nH]2)ccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H15N7O/c1-3-9(7-11(6-1)12-16-20-21-17-12)8-15-14-19-18-13(22-14)10-4-2-5-10/h1,3,6-7,10H,2,4-5,8H2,(H,15,19)(H,16,17,20,21)
• InChIKey: NQSVYKUDOJKGAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.374431
• LogD (pH = 7.4): -0.13448244
• Log P: 1.4641765
• 摩尔折射率: 95.0664 cm^3
• 极化性: 29.939804 Å^3
• 极化表面积: 105.41 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: 2
• Log P: 1.72
• LOG S: -1.89
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 5