5-tert-butyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 549115
• 分子式: C15H18FN5O
• 平均质量: 303.3347232
• 单一同位素质量: 303.14953844
• SMILES: c1(oc(nn1)C(C)(C)C)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(c1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C15H18FN5O/c1-15(2,3)13-19-20-14(22-13)21(4)8-12-17-10-6-5-9(16)7-11(10)18-12/h5-7H,8H2,1-4H3,(H,17,18)
• InChIKey: JGEOGZDZAWUXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.06864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7465603
• LogD (pH = 7.4): 2.89382
• Log P: 2.8961802
• 摩尔折射率: 82.0951 cm^3
• 极化性: 31.128345 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.54
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4