(1H-imidazol-2-ylmethyl)(methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 665570
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1c(oc(n1)CN(Cc1ncc[nH]1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H15N5O/c1-19(9-12-15-7-8-16-12)10-13-17-18-14(20-13)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,15,16)
• InChIKey: AKJNKLHJQRKFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 12.618418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.014727966
• LogD (pH = 7.4): 0.6451551
• Log P: 0.67318857
• 摩尔折射率: 86.8493 cm^3
• 极化性: 29.1712 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.44
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5