[(dimethyl-1,2-oxazol-4-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 681252
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(c(onc1C)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H17FN4O/c1-9-12(10(2)21-19-9)7-20(3)8-15-17-13-5-4-11(16)6-14(13)18-15/h4-6H,7-8H2,1-3H3,(H,17,18)
• InChIKey: HNHVVXTTWXCHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.080277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9852656
• LogD (pH = 7.4): 1.8040904
• Log P: 1.8367192
• 摩尔折射率: 78.8504 cm^3
• 极化性: 30.446539 Å^3
• 极化表面积: 57.95 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: 2.5
• LOG S: -2.43
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4