[(3-ethyl-1,2-oxazol-5-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 849591
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C15H17FN4O/c1-3-11-7-12(21-19-11)8-20(2)9-15-17-13-5-4-10(16)6-14(13)18-15/h4-7H,3,8-9H2,1-2H3,(H,17,18)
• InChIKey: QXNILLNFDRLUQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5413547
• LogD (pH = 7.4): 2.2356484
• Log P: 2.2576947
• 摩尔折射率: 78.2051 cm^3
• 极化性: 30.523258 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.94
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4